<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000195402</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Nov-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-3.73999"
                        y3="-2.47399"
                        z3="-0.16667"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.51612"
                        y3="1.56214"
                        z3="-0.30848"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.98311"
                        y3="-0.0232"
                        z3="0.28817"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.5853"
                        y3="2.26773"
                        z3="-0.58243"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.44361"
                        y3="-1.12391"
                        z3="-0.09962"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.0830"
                        y3="-0.80367"
                        z3="-0.00723"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.37373"
                        y3="0.53538"
                        z3="-0.11194"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.72684"
                        y3="0.88312"
                        z3="-0.02338"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.87722"
                        y3="-1.83372"
                        z3="0.19648"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.63249"
                        y3="-0.16124"
                        z3="0.17679"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.28507"
                        y3="-0.14363"
                        z3="-0.28718"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.21549"
                        y3="-1.52081"
                        z3="0.28757"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.91963"
                        y3="1.28851"
                        z3="-0.41111"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.72432"
                        y3="-0.52556"
                        z3="-0.38021"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.54952"
                        y3="1.31184"
                        z3="0.19503"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.0218"
                        y3="1.92432"
                        z3="-0.11071"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.52519"
                        y3="-2.8670"
                        z3="0.27738"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.97453"
                        y3="-2.28709"
                        z3="0.44333"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.17198"
                        y3="-0.26942"
                        z3="-1.35867"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.33906"
                        y3="-0.07283"
                        z3="0.42012"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.17117"
                        y3="1.94065"
                        z3="1.00646"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.34324"
                        y3="1.7418"
                        z3="-0.78964"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.62126"
                        y3="1.10558"
                        z3="0.32063"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
               </bondArray>
               <formula concise="C 10 H 8 Br 1 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.0158999999999</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/C10H8BrNO3/c1-14-6-2-3-7-9(4-6)15-10(13)8(5-11)12-7/h2-4H,5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,9,8,14,10,6,11,7,13,1,5,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:23BrOOO1N2C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s5;s2s6;s7;s6;s3s8;s5;s9s10;s2s4s11;s1s11;s3;s8;s9;s12;s14;s14;s15;s15;s15;/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-26663.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=000195402.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000195402</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 2 3 3 4 5 5 6 6 7 8 8 9 9 10 11 11 12 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">14 7 13 10 15 13 6 11 7 9 8 10 16 12 17 12 13 14 18 19 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.9602 1.3728 1.4336 1.3622 1.4532 1.1964 1.4008 1.3054 1.4187 1.4229 1.3999 1.3968 1.0857 1.3774 1.0946 1.4264 1.4832 1.492 1.0898 1.1061 1.1061 1.0941 1.0941 1.0986</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="39">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">7 10 6 5 5 7 2 2 6 7 7 10 6 6 12 3 3 8 5 5 13 9 9 10 2 2 4 1 1 1 11 11 19 3 3 3 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">2 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">13 15 11 7 9 9 6 8 8 10 16 16 12 17 17 8 12 12 13 14 14 10 18 18 4 11 11 11 19 20 19 20 20 21 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="39">120.137 118.314 117.6378 121.5743 119.9614 118.4642 120.5189 116.7308 122.7503 116.7477 119.7188 123.5335 120.0457 118.4847 121.4696 125.3677 112.3399 122.2924 125.3271 116.0107 118.6622 119.6996 121.7656 118.5348 113.5001 114.8047 131.6952 104.796 108.8639 108.8805 112.7253 112.7216 108.6847 110.2239 110.1952 101.5619 112.1124 111.1301 111.1379</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">13 13 7 7 15 15 10 10 10 11 11 6 6 5 5 9 9 5 5 7 7 2 2 6 6 7 7 16 16 6 6 17 17 3 3 8 8 5 5 14 14 5 5 5 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">7 7 13 13 10 10 15 15 15 6 6 11 11 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="47">6 8 4 11 8 12 21 22 23 7 9 13 14 2 8 2 8 12 17 12 17 10 16 10 16 3 12 3 12 10 18 10 18 9 18 9 18 2 4 2 4 1 19 20 1 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="47">-0.0549 179.9466 -179.9396 0.0665 0.0498 -179.9585 61.989 -62.2707 179.8608 0.0268 -179.9764 -0.0109 179.9969 0.0061 -179.9954 -179.9907 0.0077 179.9992 -0.0005 -0.0039 179.9965 179.9907 -0.0175 -0.0078 179.984 179.9952 0.0043 0.0038 -179.9871 0.0007 179.9984 -179.9997 -0.0019 -179.9929 0.0093 -0.0009 -179.9987 -0.0348 179.9727 179.9572 -0.0353 -0.0168 -118.2579 118.2425 179.9905 61.7493 -61.7503</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">120</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 5565 NPrTT= 28527 LenC2= 5126 LenP2D= 17578.</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= 167 RedAO= T EigKep= 4.42D-04 NBF= 167</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 6 out of a maximum of 120</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="63">0.00867 0.00987 0.01227 0.01330 0.01810 0.01843 0.01864 0.01924 0.01986 0.02016 0.02053 0.02103 0.02112 0.02188 0.02192 0.02590 0.06941 0.07618 0.09878 0.10507 0.10622 0.15814 0.15969 0.16000 0.16000 0.16004 0.16020 0.16067 0.16192 0.16825 0.22456 0.23457 0.24152 0.24656 0.24832 0.25000 0.25132 0.26407 0.28834 0.29490 0.30473 0.33017 0.33021 0.33560 0.33855 0.34288 0.34347 0.34353 0.34845 0.35347 0.38035 0.39754 0.40489 0.41441 0.43184 0.44585 0.44973 0.45814 0.48027 0.49537 0.52205 0.64526 0.98543</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.67514095D-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">0.00164067 0.00000576 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000550 0.00000333 0.00000333</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="110">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="110">3.78105 2.65188 2.73090 2.62824 2.77777 2.35449 2.64308 2.50079 2.69630 2.69148 2.65465 2.67471 2.06408 2.63858 2.06667 2.69999 2.81420 2.86009 2.06537 2.08343 2.08343 2.09049 2.09048 2.07662 2.10007 2.06102 2.07899 2.12451 2.09868 2.05999 2.08637 2.05621 2.14061 2.05559 2.07904 2.14856 2.10475 2.05562 2.12281 2.16711 2.00424 2.11183 2.16398 2.14729 1.97191 2.09360 2.12495 2.06463 2.06024 2.01245 2.21046 1.99365 1.85484 1.85518 1.93473 1.93465 1.88521 1.93715 1.93689 1.83143 1.91979 1.91835 1.91856 -0.00179 3.13936 3.13661 0.00289 -0.00115 3.14016 1.07060 -1.06984 -3.14127 0.00019 -3.14139 0.00116 -3.14067 0.00014 -3.14098 -3.14147 0.00059 3.14115 -0.00035 -0.00043 3.14126 -3.14137 -0.00001 -0.00025 3.14112 3.14102 -0.00027 -0.00033 3.14157 -0.00006 -3.14138 3.14143 0.00011 -3.14089 0.00044 0.00042 -3.14143 -0.00267 -3.13560 3.13913 0.00620 0.00286 -2.09182 2.09793 -3.13894 1.04956 -1.04387</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="110">0.00005 0.00016 -0.00048 -0.00014 0.00017 -0.00043 0.00024 0.00004 -0.00022 0.00003 0.00015 0.00004 -0.00001 0.00003 -0.00001 0.00020 0.00015 0.00011 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00028 0.00027 -0.00004 -0.00006 0.00001 0.00004 -0.00008 0.00002 0.00006 -0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00001 0.00008 0.00003 -0.00011 0.00005 -0.00007 0.00001 0.00005 0.00000 -0.00005 0.00032 -0.00016 -0.00016 0.00019 -0.00003 -0.00002 -0.00005 -0.00010 0.00001 -0.00001 -0.00001 0.00013 0.00000 -0.00006 -0.00006 0.00003 0.00006 0.00024 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00012 -0.00011 0.00004 0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00023 0.00018 -0.00024 0.00000 -0.00005 0.00004 0.00001 -0.00004 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="110">0.00041 0.00012 -0.00031 0.00065 -0.00009 0.00050 -0.00025 -0.00020 0.00025 -0.00019 -0.00051 0.00010 -0.00018 -0.00007 0.00001 -0.00064 -0.00012 -0.00048 -0.00004 -0.00006 -0.00006 -0.00012 -0.00013 0.00004 -0.00116 0.00071 -0.00030 0.00037 -0.00004 -0.00034 0.00028 -0.00040 0.00012 0.00000 -0.00009 0.00009 0.00022 -0.00013 -0.00009 0.00040 -0.00043 0.00003 -0.00039 0.00018 0.00021 -0.00003 -0.00019 0.00022 -0.00126 0.00120 0.00007 -0.00089 0.00019 0.00020 0.00026 0.00017 0.00012 -0.00004 -0.00006 -0.00002 -0.00012 0.00012 0.00012 0.00057 0.00071 0.00291 -0.00156 0.00002 -0.00005 -0.00012 0.00010 0.00000 -0.00031 -0.00001 -0.00085 -0.00094 0.00045 0.00030 0.00016 0.00001 -0.00025 -0.00021 0.00004 0.00008 -0.00020 -0.00014 -0.00006 0.00000 -0.00001 0.00006 -0.00007 0.00000 -0.00004 0.00000 -0.00008 -0.00003 0.00005 0.00001 -0.00001 -0.00005 0.00177 -0.00316 0.00185 -0.00308 -0.00011 0.00007 -0.00035 -0.00019 0.00000 -0.00043</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="110">-0.00038 0.00150 -0.00322 -0.00079 -0.00001 -0.00004 0.00097 0.00023 -0.00079 0.00012 0.00035 -0.00005 0.00016 0.00026 0.00000 0.00062 0.00062 0.00030 -0.00001 0.00004 0.00002 0.00009 0.00009 -0.00003 0.00126 -0.00090 -0.00032 -0.00020 0.00014 0.00006 -0.00058 0.00008 0.00050 -0.00034 0.00044 -0.00010 -0.00022 0.00026 -0.00005 -0.00064 0.00069 -0.00005 0.00034 -0.00065 0.00031 0.00005 -0.00009 0.00004 0.00264 -0.00049 -0.00210 0.00012 -0.00011 -0.00006 -0.00006 -0.00003 0.00014 0.00010 0.00014 -0.00002 0.00025 -0.00025 -0.00024 0.00073 0.00095 0.00389 -0.00222 -0.00028 -0.00016 0.00052 0.00003 0.00026 -0.00042 0.00000 -0.00131 -0.00080 0.00071 0.00048 0.00030 0.00007 -0.00043 -0.00034 -0.00003 0.00007 -0.00027 -0.00015 -0.00004 0.00008 0.00010 -0.00002 -0.00003 -0.00015 -0.00003 0.00003 -0.00013 -0.00007 -0.00005 -0.00011 0.00006 0.00000 0.00261 -0.00413 0.00215 -0.00460 0.00046 0.00056 0.00045 0.00092 0.00103 0.00091</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="110">0.00003 0.00162 -0.00352 -0.00014 -0.00010 0.00046 0.00072 0.00002 -0.00054 -0.00007 -0.00016 0.00005 -0.00002 0.00019 0.00002 -0.00002 0.00051 -0.00018 -0.00004 -0.00002 -0.00005 -0.00004 -0.00004 0.00001 0.00010 -0.00019 -0.00062 0.00018 0.00010 -0.00028 -0.00031 -0.00031 0.00062 -0.00035 0.00036 -0.00001 0.00000 0.00013 -0.00013 -0.00024 0.00026 -0.00002 -0.00005 -0.00047 0.00052 0.00002 -0.00028 0.00026 0.00137 0.00071 -0.00205 -0.00078 0.00009 0.00014 0.00020 0.00014 0.00025 0.00006 0.00008 -0.00004 0.00013 -0.00012 -0.00012 0.00130 0.00166 0.00682 -0.00378 -0.00026 -0.00021 0.00040 0.00013 0.00026 -0.00073 -0.00001 -0.00216 -0.00173 0.00115 0.00078 0.00045 0.00008 -0.00068 -0.00055 0.00001 0.00014 -0.00047 -0.00029 -0.00011 0.00008 0.00009 0.00004 -0.00010 -0.00015 -0.00007 0.00003 -0.00021 -0.00010 0.00000 -0.00011 0.00005 -0.00006 0.00438 -0.00728 0.00399 -0.00767 0.00035 0.00064 0.00010 0.00074 0.00102 0.00048</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="110">3.78107 2.65350 2.72738 2.62810 2.77767 2.35495 2.64380 2.50081 2.69575 2.69141 2.65449 2.67476 2.06406 2.63877 2.06669 2.69996 2.81471 2.85991 2.06533 2.08341 2.08338 2.09045 2.09044 2.07663 2.10017 2.06083 2.07836 2.12469 2.09878 2.05971 2.08606 2.05590 2.14123 2.05524 2.07939 2.14855 2.10475 2.05575 2.12268 2.16687 2.00450 2.11181 2.16392 2.14683 1.97243 2.09362 2.12467 2.06490 2.06161 2.01316 2.20842 1.99288 1.85493 1.85533 1.93493 1.93479 1.88546 1.93720 1.93697 1.83139 1.91992 1.91823 1.91844 -0.00048 3.14101 -3.13975 -0.00089 -0.00141 3.13994 1.07100 -1.06971 -3.14101 -0.00054 -3.14140 -0.00100 3.14079 0.00129 -3.14020 -3.14102 0.00067 3.14047 -0.00089 -0.00041 3.14140 3.14134 -0.00030 -0.00035 3.14119 3.14112 -0.00022 -0.00043 3.14142 -0.00013 -3.14135 3.14122 0.00001 -3.14090 0.00033 0.00047 -3.14149 0.00171 3.14030 -3.14006 -0.00147 0.00322 -2.09119 2.09803 -3.13820 1.05058 -1.04338</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">0.000480 0.000114 0.009015 0.001640</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">-6.887038e-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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 2 3 3 4 5 5 6 6 7 8 8 9 9 10 11 11 12 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">14 7 13 10 15 13 6 11 7 9 8 10 16 12 17 12 13 14 18 19 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">2.0008 1.4033 1.4451 1.3908 1.4699 1.2459 1.3987 1.3234 1.4268 1.4243 1.4048 1.4154 1.0923 1.3963 1.0936 1.4288 1.4892 1.5135 1.0929 1.1025 1.1025 1.1062 1.1062 1.0989</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0005|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0004|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">7 10 6 5 5 7 2 2 6 7 7 10 6 6 12 3 3 8 5 5 13 9 9 10 2 2 4 1 1 1 11 11 19 3 3 3 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">2 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">13 15 11 7 9 9 6 8 8 10 16 16 12 17 17 8 12 12 13 14 14 10 18 18 4 11 11 11 19 20 19 20 20 21 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="39">120.3251 118.088 119.1171 121.7256 120.2456 118.0288 119.5401 117.8121 122.6478 117.7765 119.12 123.1035 120.5934 117.7784 121.6283 124.1662 114.8347 120.9991 123.9868 123.0309 112.9824 119.9545 121.7509 118.2947 118.0428 115.3051 126.6503 114.2278 106.2745 106.2942 110.8521 110.847 108.0143 110.9903 110.9754 104.933 109.9957 109.9134 109.9251</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0003|-DE/DX =    0.0003|-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 =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">13 13 7 7 15 15 10 10 10 11 11 6 6 5 5 9 9 5 5 7 7 2 2 6 6 7 7 16 16 6 6 17 17 3 3 8 8 5 5 14 14 5 5 5 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">7 7 13 13 10 10 15 15 15 6 6 11 11 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">6 8 4 11 8 12 21 22 23 7 9 13 14 2 8 2 8 12 17 12 17 10 16 10 16 3 12 3 12 10 18 10 18 9 18 9 18 2 4 2 4 1 19 20 1 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">-0.1023 179.8719 -180.2856 0.1654 -0.0659 179.9177 61.3411 -61.2973 -179.9813 0.0106 -179.9883 0.0663 180.0531 0.0079 -179.9651 -179.9932 0.0339 179.9746 -0.0199 -0.0244 179.9811 180.0125 -0.0007 -0.0141 179.9727 179.9674 -0.0153 -0.0189 179.9985 -0.0035 -179.9881 179.9907 0.0061 -179.96 0.0251 0.0242 -179.9907 -0.1529 180.3433 -180.1409 0.3553 0.1641 -119.8527 120.2027 -179.8478 60.1354</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-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 =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-3.739992"
                                 y3="-2.473994"
                                 z3="-0.166671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.516123"
                                 y3="1.56214"
                                 z3="-0.308484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.983111"
                                 y3="-0.023197"
                                 z3="0.288167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.585305"
                                 y3="2.267732"
                                 z3="-0.582432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.443607"
                                 y3="-1.123915"
                                 z3="-0.099623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.082998"
                                 y3="-0.803672"
                                 z3="-0.007227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.37373"
                                 y3="0.535383"
                                 z3="-0.111942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.726837"
                                 y3="0.883122"
                                 z3="-0.023375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.877218"
                                 y3="-1.833724"
                                 z3="0.196479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.632493"
                                 y3="-0.161238"
                                 z3="0.176793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.285075"
                                 y3="-0.143634"
                                 z3="-0.287176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.215488"
                                 y3="-1.520806"
                                 z3="0.287569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.919628"
                                 y3="1.288511"
                                 z3="-0.411108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.724317"
                                 y3="-0.525558"
                                 z3="-0.380208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.549524"
                                 y3="1.311842"
                                 z3="0.195034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.021802"
                                 y3="1.92432"
                                 z3="-0.110705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.525187"
                                 y3="-2.867003"
                                 z3="0.27738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.974534"
                                 y3="-2.287092"
                                 z3="0.443334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.171982"
                                 y3="-0.269419"
                                 z3="-1.358673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.339061"
                                 y3="-0.072827"
                                 z3="0.420117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.17117"
                                 y3="1.940651"
                                 z3="1.006456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.343236"
                                 y3="1.741799"
                                 z3="-0.789636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.621259"
                                 y3="1.105581"
                                 z3="0.32063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 8 Br 1 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.0158999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H8BrNO3/c1-14-6-2-3-7-9(4-6)15-10(13)8(5-11)12-7/h2-4H,5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,9,8,14,10,6,11,7,13,1,5,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:23BrOOO1N2C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s5;s2s6;s7;s6;s3s8;s5;s9s10;s2s4s11;s1s11;s3;s8;s9;s12;s14;s14;s15;s15;s15;/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">0.9882761 0.2185589 0.1793955</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="114">-0.11956 -0.05986 -0.04821 -0.04389 0.01630 0.02780 0.03603 0.04821 0.04958 0.06551 0.07408 0.09630 0.09986 0.12240 0.12778 0.14431 0.15214 0.15436 0.15687 0.16135 0.17547 0.18017 0.18516 0.19591 0.20676 0.21275 0.23995 0.24054 0.25208 0.26588 0.26905 0.27061 0.28723 0.29165 0.29968 0.30602 0.31163 0.32371 0.32857 0.34668 0.35033 0.36223 0.36827 0.37345 0.38425 0.38866 0.40719 0.41026 0.41048 0.43022 0.43487 0.46216 0.46446 0.46827 0.47734 0.48881 0.51563 0.52553 0.54049 0.55342 0.56583 0.59778 0.60516 0.62500 0.63293 0.65457 0.67223 0.73572 0.74094 0.75358 0.76309 0.78734 0.80574 0.82852 0.84415 0.86612 0.88630 0.90275 0.92626 0.95515 0.96165 0.99113 1.00678 1.02098 1.04607 1.06963 1.07371 1.07596 1.09929 1.14071 1.17876 1.21537 1.23495 1.30511 1.44528 1.46042 1.65637 1.72639 1.80061 7.15281 22.24823 22.35955 22.49662 22.50893 22.53003 22.56094 22.61153 22.62940 22.69281 22.76265 31.53583 41.49544 41.53060 41.55122</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="167">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="167">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="167">-18.84061 -18.82105 -18.78025 -14.03740 -10.05120 -10.00007 -9.99596 -9.97986 -9.96921 -9.96054 -9.95976 -9.93115 -9.93110 -9.92401 -1.05870 -1.01362 -0.99189 -0.90562 -0.81012 -0.76716 -0.72293 -0.71529 -0.68302 -0.64889 -0.62639 -0.59439 -0.57334 -0.54264 -0.50786 -0.48071 -0.48050 -0.45663 -0.44507 -0.42827 -0.41834 -0.41697 -0.41305 -0.39680 -0.38019 -0.37701 -0.36424 -0.35312 -0.34539 -0.33903 -0.33547 -0.31227 -0.28543 -0.28071 -0.24661 -0.24293 -0.23962 -0.21504 -0.20666 -0.11956 -0.05986 -0.04821 -0.04389 0.01630 0.02780 0.03603 0.04821 0.04958 0.06551 0.07408 0.09630 0.09986 0.12240 0.12778 0.14431 0.15214 0.15436 0.15687 0.16135 0.17547 0.18017 0.18516 0.19591 0.20676 0.21275 0.23995 0.24054 0.25208 0.26588 0.26905 0.27061 0.28723 0.29165 0.29968 0.30602 0.31163 0.32371 0.32857 0.34668 0.35033 0.36223 0.36827 0.37345 0.38425 0.38866 0.40719 0.41026 0.41048 0.43022 0.43487 0.46216 0.46446 0.46827 0.47734 0.48881 0.51563 0.52553 0.54049 0.55342 0.56583 0.59778 0.60516 0.62500 0.63293 0.65457 0.67223 0.73572 0.74094 0.75358 0.76309 0.78734 0.80574 0.82852 0.84415 0.86612 0.88630 0.90275 0.92626 0.95515 0.96165 0.99113 1.00678 1.02098 1.04607 1.06963 1.07371 1.07596 1.09929 1.14071 1.17876 1.21537 1.23495 1.30511 1.44528 1.46042 1.65637 1.72639 1.80061 7.15281 22.24823 22.35955 22.49662 22.50893 22.53003 22.56094 22.61153 22.62940 22.69281 22.76265 31.53583 41.49544 41.53060 41.55122</array>
                     <matrix cols="167"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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               </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="-4.288869"
                                 y3="-2.408853"
                                 z3="-0.221639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.522866"
                                 y3="1.516661"
                                 z3="-0.303215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.078884"
                                 y3="0.00037"
                                 z3="0.295866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.723409"
                                 y3="2.161341"
                                 z3="-0.578494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.399125"
                                 y3="-1.191452"
                                 z3="-0.089594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.043073"
                                 y3="-0.861515"
                                 z3="0.002634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.409714"
                                 y3="0.487477"
                                 z3="-0.102318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.766477"
                                 y3="0.84057"
                                 z3="-0.013288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.930941"
                                 y3="-1.880481"
                                 z3="0.206481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.70646"
                                 y3="-0.198098"
                                 z3="0.189072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.285074"
                                 y3="-0.226901"
                                 z3="-0.27938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.286628"
                                 y3="-1.559354"
                                 z3="0.299101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.932324"
                                 y3="1.214414"
                                 z3="-0.405611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.772531"
                                 y3="-0.483208"
                                 z3="-0.390948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.589647"
                                 y3="1.374718"
                                 z3="0.191038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.049055"
                                 y3="1.891899"
                                 z3="-0.102154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.579349"
                                 y3="-2.912952"
                                 z3="0.286652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.049901"
                                 y3="-2.325905"
                                 z3="0.455137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.15689"
                                 y3="-0.144964"
                                 z3="-1.367357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.323688"
                                 y3="0.055314"
                                 z3="0.397551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.180945"
                                 y3="2.011958"
                                 z3="0.997665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.348545"
                                 y3="1.812586"
                                 z3="-0.795823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.678804"
                                 y3="1.281376"
                                 z3="0.303324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 8 Br 1 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.0158999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H8BrNO3/c1-14-6-2-3-7-9(4-6)15-10(13)8(5-11)12-7/h2-4H,5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,9,8,14,10,6,11,7,13,1,5,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:23BrOOO1N2C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s5;s2s6;s7;s6;s3s8;s5;s9s10;s2s4s11;s1s11;s3;s8;s9;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 5.440505 0.000000 8.723042 4.882022 0.000000 4.844036 2.309498 7.190653 0.000000 3.138491 2.854354 5.619395 3.637853 0.000000 4.524526 2.445295 4.221298 4.081614 1.398657 0.000000 5.520838 1.403312 3.722718 3.583996 2.467967 1.426818 0.000000 6.875273 2.404631 2.479664 4.714125 3.762442 2.484315 1.404780 0.000000 5.263922 3.730137 3.668125 5.505160 2.447780 1.424271 2.444230 2.854915 0.000000 7.347841 3.689349 1.390805 5.969891 4.233230 2.834575 2.414532 1.415397 2.446056 0.000000 2.963013 2.479103 6.393943 2.446489 1.323360 2.347090 2.793487 4.198257 3.648717 5.013550 0.000000 6.650563 4.209265 2.375907 6.301922 3.724407 2.449975 2.805969 2.475436 1.396277 1.428771 4.796929 0.000000 4.326108 1.445133 6.172567 1.245944 2.484423 2.836443 2.470944 3.738289 4.260436 4.885402 1.489212 5.098035 0.000000 2.000844 3.816738 7.896218 2.851223 2.495091 3.769201 4.303104 5.707506 4.942867 6.511147 1.513496 6.192549 2.503697 0.000000 9.659905 5.138310 1.469932 7.395387 6.521455 5.147653 4.283118 2.880513 4.897213 2.453598 7.074480 3.731535 6.551167 8.585838 0.000000 7.660289 2.606915 2.802946 4.803739 4.625705 3.459663 2.158666 1.092263 3.946681 2.210222 4.827565 3.482613 4.049993 6.294076 2.609224 0.000000 4.920571 4.602640 4.553490 6.115974 2.649430 2.162514 3.426804 3.948185 1.093636 3.450298 3.967389 2.178803 4.880868 5.030074 5.871605 5.039622 0.000000 7.370377 5.301422 2.548672 7.384773 4.623586 3.451910 3.898264 3.448646 2.179501 2.171705 5.779903 1.092946 6.172301 7.117370 4.016861 4.370599 2.544924 0.000000 2.540724 4.135158 8.403297 2.827759 3.214512 4.394748 4.780605 6.155572 5.601340 7.037818 2.166589 6.804154 2.778770 1.102504 9.013321 6.653067 5.729700 7.746988 0.000000 2.541009 4.131931 8.403367 2.819380 3.216334 4.395475 4.779302 6.154310 5.603118 7.037803 2.166525 6.805375 2.776185 1.102503 9.012825 6.650909 5.732597 7.748763 1.784050 0.000000 9.631616 4.905452 2.132938 7.083552 6.525424 5.204735 4.213810 2.867723 5.132211 2.777098 6.960800 4.102524 6.322762 8.450555 1.106237 2.401869 6.142619 4.515601 8.931134 8.747421 0.000000 9.630948 4.905190 2.132751 7.083883 6.523704 5.203332 4.213224 2.867796 5.130632 2.776564 6.959247 4.101261 6.321344 8.449051 1.106233 2.403149 6.140790 4.514253 8.746490 8.928593 1.812302 0.000000 10.641799 6.235700 2.049579 8.494064 7.507751 6.117374 5.343980 3.949791 5.705166 3.322156 8.126363 4.424548 7.644366 9.639683 1.098900 3.703003 6.602810 4.466167 10.078020 10.077795 1.805392 1.805518 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0595844 0.1918597 0.1627867</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= 163 163 163 163 163 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 5565 NPrTT= 28527 LenC2= 5103 LenP2D= 17428.</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= 167 RedAO= T EigKep= 4.53D-04 NBF= 167</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167</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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23.</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">-678.553641451473</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.612493675603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.058852224130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.651669203582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039175527980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.317710954797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.333958248786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.763227462443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.445516507647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.782260128579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019032666135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.787966934721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005706806142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.788837880834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000870946113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.788851853307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013972473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.788854702130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002848823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.788854967185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000265056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.788854988820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.788854996135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.788854997403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.788854997494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.788854997491</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">-678.788854997</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.676820652818e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.407358232176e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.147275021507e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=100874405.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      104267 IEndB=      104267 NGot=   402653184 MDV=   304149512</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   304149512 LenY=   304121182</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=  14028 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.87102299e+00 3.14309525e-01 1.41650827e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027993752 -0.022189332 -0.000151655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004857814 0.001008069 0.000356722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013052605 -0.002069132 0.001477585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.060531039 0.054131395 -0.011706073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039694449 0.004513457 0.003185900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001527020 -0.007358017 0.000680982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010635948 -0.003958490 0.001442583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001527682 0.000587580 -0.000208864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011900058 -0.005133072 -0.000555698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001463727 -0.014622702 0.001463922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009362263 0.016273045 -0.002639198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004813338 -0.000080662 0.000454637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036313856 -0.044702256 0.008385345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009564388 0.008345360 -0.001859124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010557151 -0.008582106 0.001918055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000631403 0.004127231 -0.000391167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001084632 0.001096081 -0.000224289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002269264 -0.000293344 0.000241919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000512848 -0.000892126 0.001955371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000811673 -0.001304583 -0.001576227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001135411 0.007079045 0.003863086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000232995 0.006074935 -0.005439896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002172618 0.007949623 -0.000673914</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060531039</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014621656</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">-678.811211350589</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.811248833892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037483303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.811229311561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019522331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.811250641125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021329564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.811251512327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000871202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.811251617670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000105343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.811251621459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.811251621588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.811251621598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.811251621621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-678.811251622</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">6.669127022952e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.377474773860e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.132723993103e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=100874405.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      104267 IEndB=      104267 NGot=   402653184 MDV=   304149512</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   304149512 LenY=   304121182</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=  14028 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="167">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167</array>
                     <array dataType="xsd:string" dictRef="x:label" size="167">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.669127022952D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT962.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Nov  1 18:35:14 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Br O O O N C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.055299 -0.232453 -0.239820 -0.130384 0.034488 0.000912 0.310640 -0.509292 -0.298184 0.360376 0.123959 -0.355364 0.091425 -0.814675 -0.537362 0.285055 0.269405 0.267771 0.300262 0.300246 0.232715 0.232776 0.252204</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  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">15  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  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="167">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="167">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="167">1.21371 0.76987 1.33950 0.94214 1.36486 0.53111 0.18935 0.55786 0.02829 0.02200 0.02429 1.13240 0.85923 0.95441 0.90290 1.01403 1.18515 1.21893 0.16308 0.35960 0.45180 1.13234 0.85934 0.94742 0.90027 1.04349 1.09162 1.29284 0.24677 0.26472 0.46986 1.13255 0.85910 0.98235 0.84753 1.18534 1.16530 1.01746 0.33261 0.28871 0.36121 1.15980 0.83018 0.89370 0.76515 0.94629 1.16148 0.80078 -0.08976 0.21814 0.25063 1.17425 0.81406 0.75766 0.36319 0.86601 0.91008 0.84892 -0.02047 0.04554 0.22685 1.17443 0.81379 0.77711 0.31807 0.87848 0.84497 0.81461 -0.09941 -0.01639 0.18655 1.17423 0.81408 0.74046 0.56293 0.89341 0.94162 0.83274 0.08568 0.16225 0.27404 1.17440 0.81401 0.75718 0.56632 0.91878 0.94740 0.74091 -0.00530 0.16870 0.21717 1.17450 0.81400 0.78063 0.31989 0.77275 0.95465 0.79201 -0.02307 -0.13097 0.19260 1.17438 0.81413 0.76838 0.37077 0.91035 0.86254 0.79524 -0.14306 0.13102 0.21431 1.17434 0.81412 0.75021 0.55055 0.93665 0.90474 0.78914 0.09853 0.08659 0.24108 1.17460 0.81394 0.80228 0.24878 0.77262 0.91368 0.76772 0.10904 0.12403 0.16482 1.17437 0.81413 0.71803 0.91238 0.89221 0.75365 0.97561 0.14405 0.12929 0.26859 1.17435 0.81431 0.74967 0.69414 0.94191 0.72392 0.96966 0.20910 0.07420 0.18434 0.50802 0.21116 0.50986 0.21709 0.50954 0.22493 0.50363 0.19432 0.50360 0.19418 0.51091 0.25754 0.51090 0.25752 0.51192 0.23343</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Br O O O N C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.017032 -0.241525 -0.248678 -0.172164 0.063609 0.013911 0.307788 -0.481435 -0.299565 0.353010 0.101933 -0.345942 0.108484 -0.782302 -0.535602 0.280828 0.273051 0.265530 0.302044 0.302216 0.231550 0.231573 0.254649</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.07650352e+00 3.68744981e-01 1.47928752e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.2779 0.9373 0.3760</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3737</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.4126 -101.6649 -96.2644</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.7596 -0.5485 1.1542</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.3680 -5.8843 -0.4838 6.7596 -0.5485 1.1542</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">199.2164 59.0506 22.8730 99.0599 80.7694 11.4311 32.8453 33.3522 19.4059 -3.6500</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4786.5252 -1337.8031 -160.0082 -326.7236 -190.2231 -404.9223 19.9315 -185.9578 19.0357 -1082.8596 -861.2452 -264.6495 16.9765 -76.1698 -153.3821</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">-678.8112516</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.698E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.286E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.7344594,-4.3747994,-0.35966,5.0256121,-0.4077957,0.85811</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H8Br1N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.0765035 0.368745 0.1479288</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="-4.2888693"
                        y3="-2.4088529"
                        z3="-0.22163915">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000061606 -0.000050497 -0.000001987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000613949 -0.000366739 -0.000174222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000342944 -0.000036081 -0.000024597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000143032 -0.000504186 -0.000300279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000258651 -0.000109310 0.000080269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000300408 0.000295940 -0.000057247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000019269 -0.000294186 -0.000075327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000088487 0.000049689 0.000010960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000031797 -0.000093721 0.000016291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000356910 0.000130797 0.000029500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000119558 0.000042334 -0.000285292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000132096 -0.000136670 -0.000002653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000231765 0.001057502 0.000813818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000065657 -0.000206160 -0.000009922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000118668 0.000039938 0.000003345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000022067 -0.000005959 -0.000002130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000016713 0.000003517 -0.000002975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000025516 0.000025097 -0.000005784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000009814 0.000020362 0.000000978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000038967 0.000022986 -0.000008420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000017242 0.000005331 0.000006814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000018948 0.000007348 -0.000001510</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000023469 0.000102667 -0.000009629</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.52286635"
                        y3="1.51666124"
                        z3="-0.30321502"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.07888365"
                        y3="0.00037048"
                        z3="0.29586558"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.72340921"
                        y3="2.16134122"
                        z3="-0.57849374"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.39912475"
                        y3="-1.19145186"
                        z3="-0.08959421"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.04307306"
                        y3="-0.86151503"
                        z3="0.00263415"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.40971412"
                        y3="0.48747711"
                        z3="-0.10231813"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.76647708"
                        y3="0.84057028"
                        z3="-0.01328752"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.93094063"
                        y3="-1.88048145"
                        z3="0.2064806"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.7064604"
                        y3="-0.1980976"
                        z3="0.18907243"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.28507356"
                        y3="-0.22690062"
                        z3="-0.27937969"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.28662804"
                        y3="-1.55935435"
                        z3="0.29910059"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.93232361"
                        y3="1.21441358"
                        z3="-0.40561139"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.77253052"
                        y3="-0.48320826"
                        z3="-0.39094844"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.58964737"
                        y3="1.37471789"
                        z3="0.19103778"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.04905454"
                        y3="1.89189902"
                        z3="-0.1021545"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.57934875"
                        y3="-2.91295153"
                        z3="0.28665198"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.04990076"
                        y3="-2.32590471"
                        z3="0.45513679"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.1568904"
                        y3="-0.14496439"
                        z3="-1.36735689"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.32368797"
                        y3="0.05531405"
                        z3="0.39755118"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.18094547"
                        y3="2.01195798"
                        z3="0.99766548"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.34854538"
                        y3="1.81258581"
                        z3="-0.79582289"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.67880352"
                        y3="1.28137604"
                        z3="0.30332403"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.0158999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H8BrNO3/c1-14-6-2-3-7-9(4-6)15-10(13)8(5-11)12-7/h2-4H,5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,9,8,14,10,6,11,7,13,1,5,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:23BrOOO1N2C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s5;s2s6;s7;s6;s3s8;s5;s9s10;s2s4s11;s1s11;s3;s8;s9;s12;s14;s14;s15;s15;s15;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000195402</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Nov-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">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H8BrNO3)]</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="-4.28887"
                        y3="-2.40885"
                        z3="-0.22164"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.52287"
                        y3="1.51666"
                        z3="-0.30322"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.07888"
                        y3="0.00037"
                        z3="0.29587"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.72341"
                        y3="2.16134"
                        z3="-0.57849"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.39913"
                        y3="-1.19145"
                        z3="-0.08959"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.04307"
                        y3="-0.86152"
                        z3="0.00263"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.40971"
                        y3="0.48748"
                        z3="-0.10232"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.76648"
                        y3="0.84057"
                        z3="-0.01329"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.93094"
                        y3="-1.88048"
                        z3="0.20648"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.70646"
                        y3="-0.1981"
                        z3="0.18907"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.28507"
                        y3="-0.2269"
                        z3="-0.27938"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.28663"
                        y3="-1.55935"
                        z3="0.2991"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.93232"
                        y3="1.21441"
                        z3="-0.40561"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.77253"
                        y3="-0.48321"
                        z3="-0.39095"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.58965"
                        y3="1.37472"
                        z3="0.19104"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.04906"
                        y3="1.8919"
                        z3="-0.10215"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.57935"
                        y3="-2.91295"
                        z3="0.28665"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.0499"
                        y3="-2.32591"
                        z3="0.45514"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.15689"
                        y3="-0.14496"
                        z3="-1.36736"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.32369"
                        y3="0.05531"
                        z3="0.39755"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.18095"
                        y3="2.01196"
                        z3="0.99767"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.34854"
                        y3="1.81259"
                        z3="-0.79582"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.6788"
                        y3="1.28138"
                        z3="0.30332"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
               </bondArray>
               <formula concise="C 10 H 8 Br 1 N 1 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.0158999999999</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/C10H8BrNO3/c1-14-6-2-3-7-9(4-6)15-10(13)8(5-11)12-7/h2-4H,5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,9,8,14,10,6,11,7,13,1,5,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:23BrOOO1N2C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s5;s2s6;s7;s6;s3s8;s5;s9s10;s2s4s11;s1s11;s3;s8;s9;s12;s14;s14;s15;s15;s15;/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-29422.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=000195402-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">000195402</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001136 0.000234 0.008817 0.003261</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">-6.706713e-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">899.0268259779</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">167</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">387</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">167</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">53</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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="-4.288869"
                                 y3="-2.408853"
                                 z3="-0.221639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.522866"
                                 y3="1.516661"
                                 z3="-0.303215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.078884"
                                 y3="0.00037"
                                 z3="0.295866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.723409"
                                 y3="2.161341"
                                 z3="-0.578494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.399125"
                                 y3="-1.191452"
                                 z3="-0.089594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.043073"
                                 y3="-0.861515"
                                 z3="0.002634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.409714"
                                 y3="0.487477"
                                 z3="-0.102318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.766477"
                                 y3="0.84057"
                                 z3="-0.013288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.930941"
                                 y3="-1.880481"
                                 z3="0.206481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.70646"
                                 y3="-0.198098"
                                 z3="0.189072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.285074"
                                 y3="-0.226901"
                                 z3="-0.27938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.286628"
                                 y3="-1.559354"
                                 z3="0.299101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.932324"
                                 y3="1.214414"
                                 z3="-0.405611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.772531"
                                 y3="-0.483208"
                                 z3="-0.390948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.589647"
                                 y3="1.374718"
                                 z3="0.191038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.049055"
                                 y3="1.891899"
                                 z3="-0.102154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.579349"
                                 y3="-2.912952"
                                 z3="0.286652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.049901"
                                 y3="-2.325905"
                                 z3="0.455137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.15689"
                                 y3="-0.144964"
                                 z3="-1.367357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.323688"
                                 y3="0.055314"
                                 z3="0.397551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.180945"
                                 y3="2.011958"
                                 z3="0.997665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.348545"
                                 y3="1.812586"
                                 z3="-0.795823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.678804"
                                 y3="1.281376"
                                 z3="0.303324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 8 Br 1 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.0158999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H8BrNO3/c1-14-6-2-3-7-9(4-6)15-10(13)8(5-11)12-7/h2-4H,5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,9,8,14,10,6,11,7,13,1,5,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:23BrOOO1N2C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s5;s2s6;s7;s6;s3s8;s5;s9s10;s2s4s11;s1s11;s3;s8;s9;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 5.440505 0.000000 8.723042 4.882022 0.000000 4.844036 2.309498 7.190653 0.000000 3.138490 2.854355 5.619395 3.637853 0.000000 4.524526 2.445295 4.221298 4.081614 1.398657 0.000000 5.520838 1.403312 3.722718 3.583996 2.467967 1.426818 0.000000 6.875273 2.404631 2.479665 4.714125 3.762442 2.484314 1.404780 0.000000 5.263923 3.730137 3.668124 5.505160 2.447780 1.424271 2.444230 2.854915 0.000000 7.347840 3.689348 1.390806 5.969890 4.233230 2.834575 2.414532 1.415397 2.446055 0.000000 2.963012 2.479103 6.393944 2.446489 1.323360 2.347091 2.793487 4.198257 3.648718 5.013550 0.000000 6.650562 4.209265 2.375906 6.301922 3.724407 2.449975 2.805969 2.475435 1.396277 1.428770 4.796929 0.000000 4.326108 1.445133 6.172568 1.245943 2.484423 2.836444 2.470944 3.738289 4.260436 4.885402 1.489213 5.098035 0.000000 2.000845 3.816739 7.896219 2.851223 2.495091 3.769202 4.303105 5.707506 4.942868 6.511147 1.513496 6.192549 2.503697 0.000000 9.659905 5.138309 1.469932 7.395387 6.521455 5.147653 4.283117 2.880512 4.897212 2.453599 7.074480 3.731535 6.551167 8.585838 0.000000 7.660289 2.606915 2.802946 4.803739 4.625706 3.459663 2.158666 1.092264 3.946680 2.210222 4.827566 3.482613 4.049994 6.294076 2.609223 0.000000 4.920571 4.602640 4.553490 6.115974 2.649431 2.162515 3.426805 3.948185 1.093636 3.450298 3.967390 2.178803 4.880869 5.030075 5.871605 5.039623 0.000000 7.370377 5.301422 2.548672 7.384773 4.623586 3.451910 3.898264 3.448647 2.179501 2.171706 5.779904 1.092947 6.172302 7.117371 4.016862 4.370599 2.544924 0.000000 2.540725 4.135157 8.403297 2.827758 3.214511 4.394748 4.780604 6.155571 5.601340 7.037817 2.166588 6.804154 2.778769 1.102504 9.013320 6.653067 5.729700 7.746988 0.000000 2.541009 4.131931 8.403367 2.819381 3.216334 4.395475 4.779302 6.154309 5.603118 7.037802 2.166524 6.805375 2.776185 1.102502 9.012825 6.650910 5.732597 7.748763 1.784050 0.000000 9.631616 4.905451 2.132938 7.083551 6.525423 5.204735 4.213809 2.867722 5.132210 2.777099 6.960800 4.102523 6.322762 8.450555 1.106237 2.401868 6.142619 4.515601 8.931133 8.747421 0.000000 9.630948 4.905189 2.132751 7.083883 6.523704 5.203331 4.213224 2.867796 5.130631 2.776565 6.959247 4.101261 6.321344 8.449051 1.106234 2.403148 6.140790 4.514254 8.746489 8.928593 1.812302 0.000000 10.641799 6.235700 2.049579 8.494064 7.507752 6.117375 5.343981 3.949792 5.705166 3.322157 8.126364 4.424548 7.644367 9.639684 1.098901 3.703003 6.602811 4.466168 10.078021 10.077795 1.805392 1.805519 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H8BrNO3</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="3.830964"
                                 y3="-0.860518"
                                 z3="-0.001423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.870653"
                                 y3="1.876979"
                                 z3="-0.000683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.892024"
                                 y3="-0.891182"
                                 z3="-0.000951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.074172"
                                 y3="3.122544"
                                 z3="-0.002847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.713555"
                                 y3="-0.497386"
                                 z3="0.002784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.683647"
                                 y3="-0.561153"
                                 z3="0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.488491"
                                 y3="0.616995"
                                 z3="-0.00046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.892659"
                                 y3="0.575542"
                                 z3="-0.001346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.344222"
                                 y3="-1.822973"
                                 z3="0.001229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.515026"
                                 y3="-0.695681"
                                 z3="-0.000846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.304119"
                                 y3="0.686893"
                                 z3="0.002957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.738634"
                                 y3="-1.895096"
                                 z3="0.000186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.570587"
                                 y3="1.98292"
                                 z3="0.002982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.807805"
                                 y3="0.85893"
                                 z3="0.003442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.759523"
                                 y3="0.295471"
                                 z3="-0.000129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.452124"
                                 y3="1.513646"
                                 z3="-0.00216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.723379"
                                 y3="-2.723303"
                                 z3="0.002185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.264998"
                                 y3="-2.852945"
                                 z3="0.000383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.139119"
                                 y3="1.41308"
                                 z3="0.897123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.138987"
                                 y3="1.418472"
                                 z3="-0.886919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.593524"
                                 y3="0.908313"
                                 z3="-0.906013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.59273"
                                 y3="0.907305"
                                 z3="0.906288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.783807"
                                 y3="-0.102557"
                                 z3="-0.000029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 8 Br 1 N 1 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.0158999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H8BrNO3/c1-14-6-2-3-7-9(4-6)15-10(13)8(5-11)12-7/h2-4H,5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,9,8,14,10,6,11,7,13,1,5,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:23BrOOO1N2C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s5;s2s6;s7;s6;s3s8;s5;s9s10;s2s4s11;s1s11;s3;s8;s9;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0595844 0.1918597 0.1627867</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= 5565 NPrTT= 28527 LenC2= 5103 LenP2D= 17428.</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= 167 RedAO= T EigKep= 4.53D-04 NBF= 167</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167</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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23.</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">-678.579017669666</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.622940453600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043922783934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.642286210213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019345756612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.303682903641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.338603306572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.790480933248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.486798029608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.801548411056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011067477807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.810063773088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008515362033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.811228407829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001164634741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.811248868722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020460893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.811255207993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006339271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.811255609697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000401704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.811255667415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.811255691904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.811255694980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.811255695312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.811255695363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-678.811255695358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-678.811255695</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.669128028782e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.377475187199e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.132724302647e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=100874677.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      104539 IEndB=      104539 NGot=   939524096 MDV=   841020152</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   841020152 LenY=   840991822</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=  14028 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 939523695 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=100777260.</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= 14028 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 0 Test12= 8.39D-15 1.39D-09 XBig12= 8.54D+02 2.49D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 71 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 8.39D-15 1.39D-09 XBig12= 2.68D+02 3.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 8.39D-15 1.39D-09 XBig12= 1.00D+00 1.24D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 8.39D-15 1.39D-09 XBig12= 7.80D-04 2.84D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 4 Test12= 8.39D-15 1.39D-09 XBig12= 2.73D-07 6.54D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 8.39D-15 1.39D-09 XBig12= 2.65D-11 4.81D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.39D-15 1.39D-09 XBig12= 3.82D-15 9.26D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 352 with 72 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 155.51 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">251.368 22.566 155.066 0.034 0.006 60.106</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">491.535 106.195 377.611 0.106 -0.059 90.691</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">PT1098.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Nov  1 18:43:21 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-18.84884 -18.82568 -18.78365 -14.04298 -10.05493 -10.00765 -10.00384 -9.98852 -9.97416 -9.96913 -9.96529 -9.93965 -9.93840 -9.93305 -1.04226 -1.00260 -0.97343 -0.89922 -0.80932 -0.76195 -0.72341 -0.71710 -0.68406 -0.65193 -0.62414 -0.59520 -0.57754 -0.53931 -0.50928 -0.48213 -0.48014 -0.45080 -0.43887 -0.43080 -0.41857 -0.41308 -0.41293 -0.39700 -0.38236 -0.37574 -0.36792 -0.35408 -0.34541 -0.33628 -0.33507 -0.31455 -0.28147 -0.27741 -0.24696 -0.24209 -0.24141 -0.22698 -0.22021</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="114">-0.12699 -0.06772 -0.05606 -0.05448 0.00639 0.01709 0.02818 0.04821 0.04916 0.05734 0.06948 0.08856 0.09088 0.11990 0.12445 0.13747 0.14276 0.14615 0.14743 0.15772 0.16687 0.17624 0.17852 0.18338 0.20716 0.20906 0.23003 0.23859 0.24509 0.26012 0.26511 0.26961 0.27741 0.29191 0.29629 0.30255 0.30942 0.32074 0.32922 0.33784 0.34361 0.35295 0.36113 0.36425 0.38154 0.38727 0.39420 0.40438 0.40698 0.41896 0.42957 0.44141 0.45273 0.46354 0.47155 0.48864 0.50297 0.51333 0.51635 0.53750 0.55638 0.58832 0.59935 0.60549 0.63356 0.64039 0.66166 0.72307 0.73336 0.75201 0.75568 0.80148 0.81097 0.81747 0.84179 0.85881 0.87981 0.89801 0.91409 0.94977 0.95389 0.98610 1.00351 1.02609 1.03057 1.06069 1.06566 1.08046 1.10338 1.14476 1.17812 1.21946 1.24456 1.29907 1.43639 1.44652 1.64641 1.71409 1.78230 6.70108 22.24366 22.34498 22.48758 22.49967 22.51814 22.55441 22.59592 22.61544 22.67790 22.74602 31.52340 41.48403 41.52511 41.53794</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">Br O O O N C C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">0.017009 -0.241550 -0.248680 -0.172159 0.063490 0.014083 0.307879 -0.481462 -0.299632 0.352866 0.102018 -0.345900 0.108458 -0.782220 -0.535584 0.280835 0.273069 0.265510 0.302020 0.302197 0.231549 0.231574 0.254632</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Br O O O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.017009 -0.241550 -0.248680 -0.172159 0.063490 0.014083 0.307879 -0.200628 -0.026562 0.352866 0.102018 -0.080391 0.108458 -0.178002 0.182171</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.10172518e+00 -2.28686515e-01 5.79005542e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.51367722e+02 2.25658112e+01 1.55066448e+02 3.35146622e-02 5.70915704e-03 6.01055401e+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">-14.1512 -4.8542 -0.0008 -0.0008 -0.0008 5.5977 7.2718 56.4002 80.5201</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="63">-13.8637 56.3897 80.5181 93.9702 118.7949 156.7235 195.9884 217.9571 230.5633 261.7739 301.4997 348.2247 385.8628 436.1970 458.2336 463.4231 465.7101 539.7655 568.5748 607.2691 622.6445 670.7707 687.5374 715.6034 746.0229 769.8014 831.7868 851.4616 851.7095 859.2532 925.7088 955.7738 970.5626 988.8491 1097.5233 1112.8748 1117.9905 1140.1303 1156.0296 1170.8853 1222.8328 1264.1507 1269.4893 1283.4583 1387.6714 1422.9787 1431.3453 1447.0559 1469.2468 1470.3905 1481.4452 1537.1017 1559.4909 1614.2477 1656.0198 2972.9822 3040.3708 3067.1007 3105.8171 3138.5307 3166.9730 3184.0439 3187.3931</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">4.7565 3.3558 12.7840 7.8190 3.5901 4.9074 1.8472 10.1005 2.2943 3.1431 5.6949 4.4254 7.7215 8.8748 8.6790 3.0757 5.4938 5.9157 9.0673 6.7005 4.3373 6.6220 3.8336 7.5915 3.5792 7.9102 1.4968 1.6501 7.7832 1.7297 5.4907 8.6959 1.3287 3.7647 2.1887 1.2590 1.9792 1.1005 1.3802 2.0195 2.4306 1.7944 2.0066 3.3031 5.9854 1.1628 1.4627 2.7489 1.0493 1.1619 2.6065 7.4054 8.4095 7.8720 10.9534 1.0324 1.0575 1.1046 1.1057 1.1005 1.0888 1.0923 1.0977</array>
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               </property>
               <property>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000036376 0.000030125 -0.000033237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000050298 0.000021020 0.000024670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000022819 -0.000018935 0.000002953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000009606 -0.000004975 0.000000787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000016132 0.000100255 -0.000017252</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.522866"
                        y3="1.516661"
                        z3="-0.303215"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.078884"
                        y3="0.00037"
                        z3="0.295866"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.723409"
                        y3="2.161341"
                        z3="-0.578494"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.399125"
                        y3="-1.191452"
                        z3="-0.089594"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.043073"
                        y3="-0.861515"
                        z3="0.002634"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.409714"
                        y3="0.487477"
                        z3="-0.102318"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.766477"
                        y3="0.84057"
                        z3="-0.013288"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.930941"
                        y3="-1.880481"
                        z3="0.206481"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.70646"
                        y3="-0.198098"
                        z3="0.189072"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.285074"
                        y3="-0.226901"
                        z3="-0.27938"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.286628"
                        y3="-1.559354"
                        z3="0.299101"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.932324"
                        y3="1.214414"
                        z3="-0.405611"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.772531"
                        y3="-0.483208"
                        z3="-0.390948"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.589647"
                        y3="1.374718"
                        z3="0.191038"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.049055"
                        y3="1.891899"
                        z3="-0.102154"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.579349"
                        y3="-2.912952"
                        z3="0.286652"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.049901"
                        y3="-2.325905"
                        z3="0.455137"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.15689"
                        y3="-0.144964"
                        z3="-1.367357"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.323688"
                        y3="0.055314"
                        z3="0.397551"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.180945"
                        y3="2.011958"
                        z3="0.997665"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.348545"
                        y3="1.812586"
                        z3="-0.795823"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.678804"
                        y3="1.281376"
                        z3="0.303324"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.0158999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H8BrNO3/c1-14-6-2-3-7-9(4-6)15-10(13)8(5-11)12-7/h2-4H,5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,9,8,14,10,6,11,7,13,1,5,4,3,2/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,13.1/rA:23BrOOO1N2C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s5;s2s6;s7;s6;s3s8;s5;s9s10;s2s4s11;s1s11;s3;s8;s9;s12;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
