<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000239940</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="6.46884"
                        y3="-1.0927"
                        z3="0.02813"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.68689"
                        y3="-1.15662"
                        z3="-0.09476"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.24722"
                        y3="-0.18572"
                        z3="-1.57045"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.54271"
                        y3="1.36702"
                        z3="-0.44787"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.71646"
                        y3="0.98246"
                        z3="0.20315"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.77905"
                        y3="0.86136"
                        z3="-1.10253"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.71155"
                        y3="0.24841"
                        z3="-0.12477"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.04962"
                        y3="0.47726"
                        z3="0.10736"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.34887"
                        y3="0.62524"
                        z3="-0.6683"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.61524"
                        y3="0.72612"
                        z3="0.79181"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.0066"
                        y3="1.02372"
                        z3="0.99121"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.41705"
                        y3="-0.53354"
                        z3="-0.79988"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.19782"
                        y3="-0.42291"
                        z3="1.43918"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.31918"
                        y3="0.55307"
                        z3="0.96437"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.73182"
                        y3="-0.9969"
                        z3="-0.82006"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.61619"
                        y3="-1.53052"
                        z3="0.87857"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.67108"
                        y3="-0.45239"
                        z3="0.06051"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.50892"
                        y3="0.1226"
                        z3="-1.90783"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.26478"
                        y3="1.72835"
                        z3="-1.6161"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.70229"
                        y3="1.80598"
                        z3="0.45833"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.5756"
                        y3="1.73562"
                        z3="0.87863"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.86868"
                        y3="1.7471"
                        z3="0.99994"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.73532"
                        y3="1.80706"
                        z3="1.69483"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.67787"
                        y3="-0.9568"
                        z3="-1.49193"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.94506"
                        y3="-0.3867"
                        z3="2.2084"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.05979"
                        y3="0.97339"
                        z3="1.64748"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.01663"
                        y3="-1.78179"
                        z3="-1.52456"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.69609"
                        y3="-2.58837"
                        z3="0.99776"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <formula concise="C12H11BrN2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.04459999999983</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/C12H11BrN2O2/c13-9-3-5-10(6-4-9)15-12(16)14-8-11-2-1-7-17-11/h1-7,14-15H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,14,15,11,12,16,6,17,8,7,9,1,4,5,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:28BrOO1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s3s4s5;s7;s8;s8;s10;s11;s12;s2s13;s1s14s15;s6;s6;s4;s5;s10;s11;s12;s13;s14;s15;s16;/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-25987.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=000239940.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000239940</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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 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="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">17 7 16 9 6 9 20 8 9 21 7 18 19 10 11 12 13 22 14 23 15 24 16 25 17 26 17 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.9087 1.4056 1.3967 1.2173 1.4875 1.4227 1.0195 1.4289 1.422 1.0215 1.4837 1.1257 1.1186 1.3729 1.4127 1.4071 1.4418 1.0724 1.3947 1.0873 1.3942 1.0975 1.3709 1.073 1.397 1.0917 1.3979 1.0925 1.0675</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">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 A40 A41 A42 A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">7 6 6 9 8 8 9 4 4 4 7 7 18 2 2 6 5 5 11 3 3 4 7 7 13 8 8 14 8 8 15 10 10 16 11 11 17 12 12 17 2 2 13 1 1 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 4 4 4 5 5 5 6 6 6 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 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">16 9 20 20 9 21 21 7 18 19 18 19 19 6 10 10 11 12 12 4 5 5 13 22 22 14 23 23 15 24 24 16 25 25 17 26 26 17 27 27 13 28 28 14 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">105.7121 116.8726 114.045 119.5752 124.6875 115.7022 119.1563 111.8869 109.7838 107.4263 110.556 110.4778 106.5226 114.5836 110.1885 135.2266 116.9579 122.7419 120.2917 122.1563 123.9858 113.7497 106.7638 128.0548 125.1777 119.6681 120.9661 119.3658 119.6268 120.5143 119.8587 106.7882 125.1964 128.0152 119.4979 119.7689 120.7332 119.6742 119.6022 120.7236 110.5472 113.1335 136.3192 119.3193 119.4398 121.2409</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">16 16 7 7 9 9 9 20 20 20 6 6 20 20 9 9 21 21 8 8 21 21 4 4 18 18 19 19 2 2 6 6 5 5 12 12 5 5 11 11 7 7 22 22 8 8 23 23 8 8 24 24 10 10 25 25 11 11 26 26 12 12 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">7 7 16 16 6 6 6 6 6 6 9 9 9 9 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">6 10 13 28 7 18 19 7 18 19 3 5 3 5 11 12 11 12 3 4 3 4 2 10 2 10 2 10 13 22 13 22 14 23 14 23 15 24 15 24 16 25 16 25 17 26 17 26 17 27 17 27 2 28 2 28 1 15 1 15 1 14 1 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">179.7546 0.1007 -0.1354 179.7984 107.2614 -15.8752 -131.3222 -39.0412 -162.1779 82.3751 16.5797 -167.0618 160.9484 -22.6931 175.021 -6.0371 2.8489 -178.2092 2.327 -173.9548 174.2486 -2.0333 -100.9816 78.5572 21.7168 -158.7444 139.3792 -41.082 -0.0314 -179.3463 -179.5845 1.1006 178.7441 -1.2 -0.2252 179.8307 -178.7315 1.4287 0.1762 -179.6636 -0.0521 -179.8825 179.288 -0.5425 0.1191 -179.9288 -179.9359 0.0162 -0.0223 179.9939 179.8185 -0.1653 0.1176 -179.7942 179.9418 0.0299 179.9998 0.0349 0.0481 -179.9168 179.951 -0.0841 -0.0654 179.8995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">149</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7626 NPrTT= 38878 LenC2= 6645 LenP2D= 21791.</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= 193 RedAO= T EigKep= 6.49D-04 NBF= 193</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193</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 13 out of a maximum of 149</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="78">0.00157 0.00201 0.00597 0.01196 0.01258 0.01345 0.01399 0.01594 0.01767 0.01861 0.01971 0.02038 0.02063 0.02082 0.02114 0.02124 0.02133 0.02144 0.02150 0.02313 0.04590 0.05024 0.05276 0.05535 0.06476 0.10109 0.13228 0.15108 0.15873 0.15983 0.16000 0.16001 0.16008 0.16016 0.16024 0.16292 0.18184 0.21380 0.21931 0.22149 0.22314 0.22645 0.22969 0.24135 0.24728 0.25010 0.25472 0.27529 0.28391 0.31354 0.31745 0.33608 0.33879 0.34528 0.34614 0.34716 0.35164 0.36258 0.36886 0.37265 0.37971 0.38594 0.40520 0.41168 0.41694 0.42197 0.43562 0.43856 0.44164 0.44546 0.44890 0.45798 0.46190 0.47678 0.48188 0.53597 0.54192 0.83083</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.74231544D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00207556 0.00000155 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000125 0.00000097 0.00000097</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="139">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A40 A41 A42 A43 A44 A45 A46 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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="139">3.71701 2.67321 2.65772 2.39629 2.78472 2.63759 1.92910 2.68318 2.65978 1.93144 2.83042 2.08948 2.09266 2.62138 2.68720 2.68600 2.73957 2.05724 2.66330 2.07414 2.66693 2.06210 2.61464 2.05605 2.66374 2.06653 2.66235 2.06707 2.05275 1.86264 2.10581 2.05497 2.12177 2.22729 2.00778 2.04805 1.97394 1.84544 1.93541 1.95051 1.88355 1.87300 2.05024 1.90446 2.32822 2.04820 2.15331 2.08168 2.13610 2.16845 1.97863 1.87519 2.19609 2.21189 2.10996 2.09703 2.07619 2.09098 2.08341 2.10879 1.86266 2.21640 2.20412 2.07733 2.09793 2.10792 2.09531 2.08626 2.10162 1.91981 2.01786 2.34551 2.08381 2.08826 2.11111 -3.12098 -0.00086 0.00274 -3.14022 2.31150 0.17166 -1.85308 -0.79256 -2.93240 1.32605 0.06361 -3.08084 -3.11698 0.02176 3.13080 -0.00971 -0.02332 3.11936 0.04877 -3.08991 -3.08005 0.06446 -1.15465 2.01487 0.92556 -2.18810 2.98094 -0.13272 -0.00122 -3.13786 3.11414 -0.02249 -3.13851 0.00208 0.00204 -3.14056 3.13683 -0.00826 -0.00366 3.13444 0.00286 -3.13699 3.13944 -0.00041 0.00085 3.14146 -3.13975 0.00086 0.00240 -3.14079 -3.13564 0.00435 -0.00346 3.13985 3.13641 -0.00346 3.13908 -0.00215 -0.00152 3.14043 -3.14070 0.00053 0.00251 -3.13944</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="139">0.00001 -0.00002 0.00001 -0.00019 0.00003 0.00012 0.00002 0.00005 0.00004 -0.00001 0.00003 -0.00003 0.00001 0.00004 0.00002 0.00000 0.00003 0.00003 0.00003 0.00000 0.00003 -0.00001 0.00003 0.00002 0.00003 0.00001 0.00005 0.00000 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00001 -0.00004 -0.00003 0.00003 0.00000 0.00007 0.00004 -0.00010 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="139">-0.00008 -0.00012 -0.00006 -0.00023 0.00014 0.00019 0.00004 0.00031 0.00005 -0.00002 -0.00005 -0.00005 0.00012 0.00006 0.00003 -0.00001 0.00005 0.00001 0.00005 -0.00003 0.00000 -0.00002 0.00003 0.00001 0.00002 0.00003 0.00009 0.00002 0.00002 0.00001 0.00011 -0.00023 0.00018 -0.00006 -0.00014 0.00021 0.00008 0.00007 -0.00006 0.00023 -0.00011 -0.00021 0.00001 0.00003 -0.00002 -0.00017 0.00011 0.00006 0.00030 -0.00004 -0.00026 -0.00003 0.00009 -0.00007 -0.00010 0.00006 0.00004 -0.00002 -0.00007 0.00009 -0.00005 -0.00002 0.00007 0.00013 -0.00006 -0.00007 0.00007 0.00000 -0.00007 0.00004 -0.00011 0.00006 0.00007 0.00007 -0.00013 -0.00057 -0.00008 0.00023 -0.00008 0.00027 -0.00011 0.00014 -0.00199 -0.00237 -0.00212 -0.00127 -0.00080 0.00108 0.00154 0.00006 0.00001 0.00029 0.00024 -0.00079 -0.00127 -0.00103 -0.00150 0.00042 -0.00022 0.00072 0.00008 0.00052 -0.00012 -0.00009 0.00029 0.00051 0.00089 -0.00010 -0.00005 -0.00005 0.00000 0.00014 0.00019 0.00009 0.00014 0.00022 0.00005 -0.00015 -0.00033 -0.00002 0.00006 -0.00007 0.00001 -0.00005 -0.00007 -0.00010 -0.00012 -0.00028 0.00011 -0.00010 0.00029 0.00005 0.00006 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="139">0.00005 -0.00001 0.00006 -0.00011 -0.00009 0.00010 0.00000 -0.00012 0.00007 -0.00001 0.00012 -0.00005 -0.00003 0.00002 0.00002 -0.00002 0.00005 0.00005 0.00001 0.00002 0.00004 0.00000 0.00002 0.00004 0.00004 0.00001 0.00003 0.00000 0.00004 0.00011 -0.00002 0.00017 -0.00016 0.00001 0.00003 -0.00004 -0.00006 -0.00009 0.00007 -0.00016 0.00016 0.00008 0.00022 -0.00006 -0.00016 0.00005 -0.00003 -0.00002 -0.00002 0.00017 -0.00014 0.00001 0.00009 -0.00010 0.00004 0.00001 -0.00005 -0.00001 0.00009 -0.00008 0.00005 -0.00010 0.00005 0.00000 0.00001 -0.00001 0.00005 -0.00001 -0.00004 -0.00011 0.00007 0.00004 0.00004 0.00001 -0.00005 0.00003 -0.00010 0.00008 0.00009 -0.00145 -0.00115 -0.00123 -0.00133 -0.00103 -0.00111 0.00024 0.00034 0.00012 0.00022 0.00026 0.00019 0.00016 0.00010 -0.00021 -0.00031 -0.00011 -0.00021 0.00038 0.00055 0.00011 0.00028 0.00021 0.00038 0.00009 0.00016 -0.00007 0.00000 -0.00009 -0.00008 -0.00002 -0.00002 0.00012 0.00020 0.00005 0.00013 -0.00004 -0.00023 -0.00011 -0.00030 0.00000 -0.00004 0.00000 -0.00004 -0.00005 -0.00001 -0.00013 -0.00009 -0.00002 -0.00004 0.00017 0.00015 0.00002 0.00000 0.00006 0.00004 0.00000 0.00003 -0.00004 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="139">-0.00003 -0.00013 0.00000 -0.00034 0.00006 0.00029 0.00004 0.00019 0.00012 -0.00003 0.00007 -0.00010 0.00009 0.00008 0.00005 -0.00004 0.00010 0.00006 0.00006 -0.00001 0.00004 -0.00003 0.00005 0.00005 0.00006 0.00004 0.00012 0.00002 0.00006 0.00012 0.00010 -0.00005 0.00002 -0.00005 -0.00011 0.00017 0.00002 -0.00002 0.00001 0.00007 0.00004 -0.00014 0.00022 -0.00003 -0.00018 -0.00011 0.00008 0.00004 0.00028 0.00013 -0.00041 -0.00002 0.00018 -0.00017 -0.00006 0.00007 -0.00002 -0.00004 0.00002 0.00001 0.00000 -0.00012 0.00012 0.00013 -0.00005 -0.00008 0.00012 -0.00001 -0.00011 -0.00006 -0.00004 0.00010 0.00011 0.00008 -0.00019 -0.00054 -0.00018 0.00030 0.00001 -0.00118 -0.00126 -0.00110 -0.00332 -0.00340 -0.00323 -0.00102 -0.00046 0.00120 0.00176 0.00032 0.00020 0.00045 0.00033 -0.00100 -0.00157 -0.00114 -0.00171 0.00080 0.00033 0.00083 0.00037 0.00073 0.00026 0.00000 0.00045 0.00044 0.00089 -0.00019 -0.00014 -0.00007 -0.00002 0.00026 0.00039 0.00014 0.00027 0.00018 -0.00018 -0.00027 -0.00063 -0.00002 0.00002 -0.00007 -0.00003 -0.00010 -0.00008 -0.00023 -0.00022 -0.00030 0.00007 0.00006 0.00043 0.00008 0.00006 0.00004 0.00002 -0.00002 0.00001 -0.00004 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="139">3.71698 2.67308 2.65772 2.39595 2.78477 2.63788 1.92914 2.68337 2.65990 1.93141 2.83049 2.08938 2.09275 2.62146 2.68726 2.68597 2.73967 2.05730 2.66335 2.07413 2.66697 2.06208 2.61469 2.05610 2.66380 2.06657 2.66247 2.06709 2.05281 1.86276 2.10591 2.05492 2.12179 2.22724 2.00767 2.04822 1.97397 1.84542 1.93542 1.95057 1.88359 1.87286 2.05046 1.90442 2.32804 2.04809 2.15339 2.08171 2.13638 2.16858 1.97823 1.87518 2.19628 2.21172 2.10991 2.09711 2.07617 2.09094 2.08343 2.10881 1.86266 2.21628 2.20424 2.07745 2.09789 2.10784 2.09543 2.08625 2.10150 1.91975 2.01782 2.34562 2.08392 2.08834 2.11092 -3.12151 -0.00104 0.00304 -3.14021 2.31032 0.17040 -1.85418 -0.79588 -2.93580 1.32281 0.06259 -3.08131 -3.11578 0.02351 3.13111 -0.00951 -0.02287 3.11969 0.04777 -3.09148 -3.08119 0.06276 -1.15386 2.01520 0.92639 -2.18774 2.98167 -0.13246 -0.00122 -3.13741 3.11459 -0.02160 -3.13870 0.00194 0.00196 -3.14058 3.13709 -0.00787 -0.00352 3.13471 0.00305 -3.13717 3.13918 -0.00104 0.00083 3.14148 -3.13982 0.00083 0.00230 -3.14088 -3.13588 0.00413 -0.00376 3.13992 3.13647 -0.00303 3.13916 -0.00210 -0.00149 3.14044 -3.14072 0.00054 0.00247 -3.13946</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">0.000188 0.000027 0.007004 0.002076</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.636179e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">17 7 16 9 6 9 20 8 9 21 7 18 19 10 11 12 13 22 14 23 15 24 16 25 17 26 17 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.967 1.4146 1.4064 1.2681 1.4736 1.3958 1.0208 1.4199 1.4075 1.0221 1.4978 1.1057 1.1074 1.3872 1.422 1.4214 1.4497 1.0886 1.4094 1.0976 1.4113 1.0912 1.3836 1.088 1.4096 1.0936 1.4089 1.0938 1.0863</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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 A40 A41 A42 A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">7 6 6 9 8 8 9 4 4 4 7 7 18 2 2 6 5 5 11 3 3 4 7 7 13 8 8 14 8 8 15 10 10 16 11 11 17 12 12 17 2 2 13 1 1 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">2 4 4 4 5 5 5 6 6 6 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 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">16 9 20 20 9 21 21 7 18 19 18 19 19 6 10 10 11 12 12 4 5 5 13 22 22 14 23 23 15 24 24 16 25 25 17 26 26 17 27 27 13 28 28 14 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">106.7215 120.6542 117.7414 121.5684 127.6142 115.0373 117.3449 113.0985 105.7361 110.8906 111.7558 107.9195 107.3151 117.4699 109.1174 133.3975 117.3532 123.3756 119.2712 122.3894 124.2432 113.3672 107.4407 125.8269 126.7317 120.8921 120.1511 118.9568 119.8043 119.3703 120.825 106.7228 126.9903 126.2868 119.0221 120.2028 120.7751 120.0522 119.5339 120.4138 109.9972 115.6146 134.3881 119.3935 119.6488 120.9577</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">16 16 7 7 9 9 9 20 20 20 6 6 20 20 9 9 21 21 8 8 21 21 4 4 18 18 19 19 2 2 6 6 5 5 12 12 5 5 11 11 7 7 22 22 8 8 23 23 8 8 24 24 10 10 25 25 11 11 26 26 12 12 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">7 7 16 16 6 6 6 6 6 6 9 9 9 9 8 8 8 8 9 9 9 9 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">6 10 13 28 7 18 19 7 18 19 3 5 3 5 11 12 11 12 3 4 3 4 2 10 2 10 2 10 13 22 13 22 14 23 14 23 15 24 15 24 16 25 16 25 17 26 17 26 17 27 17 27 2 28 2 28 1 15 1 15 1 14 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-178.8187 -0.0494 0.1569 -179.9213 132.4389 9.8354 -106.1738 -45.4104 -168.014 75.9768 3.6446 -176.5193 -178.5895 1.2466 179.3814 -0.5561 -1.3362 178.7262 2.7941 -177.0385 -176.4738 3.6935 -66.1567 115.4438 53.0306 -125.369 170.795 -7.6045 -0.0698 -179.786 178.4273 -1.2889 -179.8235 0.1189 0.1168 -179.9409 179.727 -0.4732 -0.2095 179.5903 0.164 -179.7362 179.8769 -0.0234 0.0488 179.9924 -179.8943 0.0493 0.1378 -179.9542 -179.6591 0.249 -0.1982 179.9004 179.7029 -0.1985 179.856 -0.1235 -0.0873 179.9332 -179.949 0.0305 0.1438</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="6.468843"
                                 y3="-1.092696"
                                 z3="0.028125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.686894"
                                 y3="-1.156623"
                                 z3="-0.094762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.247223"
                                 y3="-0.185722"
                                 z3="-1.57045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.542713"
                                 y3="1.367016"
                                 z3="-0.447871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.716461"
                                 y3="0.982462"
                                 z3="0.203147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.779047"
                                 y3="0.861363"
                                 z3="-1.102528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.711547"
                                 y3="0.248405"
                                 z3="-0.124766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.04962"
                                 y3="0.477264"
                                 z3="0.107358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.348866"
                                 y3="0.625237"
                                 z3="-0.668304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.615236"
                                 y3="0.726119"
                                 z3="0.791806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.006601"
                                 y3="1.02372"
                                 z3="0.991213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.417052"
                                 y3="-0.533543"
                                 z3="-0.799884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.19782"
                                 y3="-0.422906"
                                 z3="1.439184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.31918"
                                 y3="0.553074"
                                 z3="0.964367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.731816"
                                 y3="-0.996898"
                                 z3="-0.820063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.616191"
                                 y3="-1.53052"
                                 z3="0.878569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.671083"
                                 y3="-0.452387"
                                 z3="0.060512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.508924"
                                 y3="0.122597"
                                 z3="-1.907827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.264777"
                                 y3="1.728354"
                                 z3="-1.616101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.702294"
                                 y3="1.805976"
                                 z3="0.458331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.575597"
                                 y3="1.735618"
                                 z3="0.878628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.868679"
                                 y3="1.7471"
                                 z3="0.999939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.735315"
                                 y3="1.80706"
                                 z3="1.694828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.677869"
                                 y3="-0.956799"
                                 z3="-1.491933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.945061"
                                 y3="-0.386699"
                                 z3="2.208401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.059793"
                                 y3="0.973386"
                                 z3="1.647481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.016633"
                                 y3="-1.781789"
                                 z3="-1.524558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.69609"
                                 y3="-2.588367"
                                 z3="0.997758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C12H11BrN2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.04459999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H11BrN2O2/c13-9-3-5-10(6-4-9)15-12(16)14-8-11-2-1-7-17-11/h1-7,14-15H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,14,15,11,12,16,6,17,8,7,9,1,4,5,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:28BrOO1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s3s4s5;s7;s8;s8;s10;s11;s12;s2s13;s1s14s15;s6;s6;s4;s5;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:string"
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                            dictRef="x:label"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-333.5917 15.9422 3.1710 -83.8123 24.4103 41.6579 -68.9390 10.6731 11.6931 22.7883</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10600.9032 -650.9635 -570.2501 324.8314 -44.5891 281.8476 6.6731 121.0138 1.9195 -1727.3027 -1714.3658 -190.2128 34.3978 7.9801 89.3928</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 z3="-0.303119">
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.729753"
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                              <property dictRef="g:atomicType">
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-1.479408"
                                 y3="0.931089"
                                 z3="-0.144546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                                 x3="-2.723686"
                                 y3="0.678833"
                                 z3="-0.892651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.854162"
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                                 z3="-0.018549">
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                                 y3="0.413808"
                                 z3="-0.592004">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
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                           <atom elementType="C"
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                                 x3="-5.761164"
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                           <atom elementType="C"
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                                 x3="4.46549"
                                 y3="0.452984"
                                 z3="1.003244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-2.467254"
                                 y3="-0.081371"
                                 z3="-1.653514">
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                                 y3="1.588451"
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                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.546478"
                                 y3="1.464883"
                                 z3="0.723018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.597265"
                                 y3="1.161582"
                                 z3="1.154001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.457458"
                                 y3="1.748874"
                                 z3="-0.027822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.727564"
                                 y3="1.274146"
                                 z3="2.000306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.970808"
                                 y3="-0.646814"
                                 z3="-1.82994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.74747"
                                 y3="-0.034742"
                                 z3="1.629597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.155799"
                                 y3="0.758368"
                                 z3="1.794499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.418908"
                                 y3="-1.158159"
                                 z3="-2.039354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.970417"
                                 y3="-2.168052"
                                 z3="1.895592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C12H11BrN2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.04459999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H11BrN2O2/c13-9-3-5-10(6-4-9)15-12(16)14-8-11-2-1-7-17-11/h1-7,14-15H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,14,15,11,12,16,6,17,8,7,9,1,4,5,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:28BrOO1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s3s4s5;s7;s8;s8;s10;s11;s12;s2s13;s1s14s15;s6;s6;s4;s5;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 10.627778 0.000000 7.153265 4.320738 0.000000 8.477516 3.079215 2.335011 0.000000 6.208403 4.864313 2.365933 2.342543 0.000000 9.682141 2.489818 2.834163 1.473609 3.723575 0.000000 10.743686 1.414603 4.079361 2.479254 4.696617 1.497792 0.000000 4.790283 6.090565 2.989098 3.712265 1.419878 5.011892 6.035901 0.000000 7.196173 3.944202 1.268061 1.395755 1.407493 2.493389 3.641574 2.537043 0.000000 12.031878 2.282691 5.408352 3.633432 5.893303 2.650022 1.387174 7.276897 4.916667 0.000000 4.246823 7.063296 4.390842 4.743038 2.427670 6.150107 7.054239 1.422007 3.775296 8.210157 0.000000 4.257971 6.647271 2.897670 4.432434 2.501369 5.490585 6.628846 1.421371 3.061729 7.949227 2.453346 0.000000 12.708818 2.285444 6.294786 4.612323 6.687003 3.772707 2.287227 8.031275 5.806126 1.449718 8.896395 8.723479 0.000000 2.928733 8.337249 5.388022 6.073535 3.732607 7.438393 8.385127 2.462985 4.990222 9.577136 1.409355 2.840737 10.246110 0.000000 2.931803 7.986216 4.254494 5.830447 3.773924 6.900336 8.028655 2.450731 4.469419 9.353005 2.818163 1.411280 10.095378 2.452537 0.000000 11.894460 1.406405 5.726110 4.323905 6.130231 3.668833 2.263606 7.374817 5.300512 2.273848 8.246494 8.001672 1.383609 9.535322 9.323360 0.000000 1.966956 8.731852 5.318324 6.516643 4.241648 7.747257 8.799941 2.823331 5.255079 10.075414 2.429162 2.442950 10.775901 1.409590 1.408854 10.007777 0.000000 9.431746 2.762972 2.315257 2.068308 3.880649 1.105703 2.166482 4.982597 2.496394 3.384136 6.261755 5.178300 4.348983 7.443577 6.555543 4.038038 7.555298 0.000000 10.210872 3.391419 3.426330 2.135797 4.320171 1.107391 2.119046 5.587149 3.140251 2.795297 6.701453 6.048850 4.150477 7.982548 7.440457 4.376021 8.290213 1.782624 0.000000 8.716263 3.316326 3.251824 1.020834 2.524103 2.148042 2.720292 3.939927 2.117092 3.622315 4.708935 4.916572 4.537550 6.102969 6.261008 4.359105 6.752537 2.981046 2.631817 0.000000 6.667404 4.879879 3.245553 2.460065 1.022076 3.930718 4.696564 2.070998 2.085011 5.752383 2.528487 3.376990 6.492632 3.935481 4.521695 6.011428 4.733227 4.338012 4.492614 2.207571 0.000000 12.539891 3.333712 5.893859 4.062914 6.366261 3.060461 2.208457 7.764882 5.393145 1.088644 8.682015 8.452887 2.274775 10.060185 9.861695 3.327759 10.577751 3.864451 2.791216 3.992515 6.196876 0.000000 5.093843 6.994496 4.911575 4.734627 2.644178 6.199978 6.963110 2.189679 4.049944 8.003565 1.097585 3.451272 8.646076 2.165370 3.915710 8.068283 3.420184 6.494148 6.728801 4.464894 2.295012 8.445901 0.000000 5.113456 6.214164 2.173499 4.151424 2.747733 4.967306 6.162826 2.175422 2.765149 7.508271 3.440123 1.091218 8.313883 3.931912 2.181909 7.604015 3.436777 4.477416 5.511124 4.831994 3.749776 8.010373 4.351271 0.000000 13.748152 3.335624 7.377491 5.642064 7.712157 4.802266 3.340323 9.066612 6.869403 2.276738 9.881635 9.795015 1.088015 11.241026 11.164292 2.209074 11.814951 5.394556 5.067267 5.488268 7.456709 2.755441 9.572193 9.399543 0.000000 3.034927 9.140079 6.424255 6.914890 4.602427 8.325467 9.205738 3.452925 5.930806 10.343392 2.175500 3.934295 10.971723 1.093559 3.445224 10.273962 2.181802 8.408621 8.857535 6.824057 4.620937 10.814027 2.490926 5.025462 11.930802 0.000000 3.033943 8.570777 4.682980 6.537996 4.665510 7.463654 8.628711 3.440058 5.146216 9.978104 3.912010 2.170285 10.725954 3.443161 1.093848 9.927567 2.177540 6.980514 7.981918 7.077915 5.493967 10.489981 5.009552 2.509686 11.807255 4.349082 0.000000 12.121665 2.116337 6.302040 5.094505 6.645969 4.574588 3.265142 7.792121 5.917479 3.352992 8.604989 8.388916 2.279705 9.833741 9.644428 1.086269 10.293961 4.818320 5.373443 5.128012 6.529586 4.390790 8.433184 8.023363 2.789209 10.541082 10.230499 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6747616 0.0860557 0.0852655</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= 184 184 185 185 185 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7626 NPrTT= 38878 LenC2= 6536 LenP2D= 21350.</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= 193 RedAO= T EigKep= 7.04D-04 NBF= 193</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193</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= 183 184 184 184 184 MxSgAt= 28 MxSgA2= 28.</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">-735.966740837356</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-735.891338885028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.075401952328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.164219401491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.272880516463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.193521439405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029302037913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.256760827097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063239387692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.260618914377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003858087280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.261342218310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000723303933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.261389948701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047730391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.261398592017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008643316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.261398858218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000266200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.261398964324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.261398970537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.261398971319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.261398971385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.261398971422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</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">-736.261398971</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.244781835517e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.811215050450e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.300766908532e+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=179030545.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      132669 IEndB=      132669 NGot=   939524096 MDV=   764144147</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   764144147 LenY=   764106457</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=  18721 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">-1.69909048e+00 1.29012239e+00 1.32896329e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020401801 -0.007169937 -0.000224588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001631661 0.001929726 0.002072811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003376363 -0.043831428 -0.047481814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008358957 -0.015526121 -0.003641788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002089185 -0.003797871 -0.007786978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000347444 0.014899240 -0.017375578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007799828 -0.001044516 -0.014117311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017688673 0.009150575 0.006081532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004853567 0.051966479 0.048573757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004043775 -0.005065922 0.003924626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003131960 -0.000732158 -0.001781895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009696342 -0.007332035 -0.010555460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000804152 0.004780289 0.001717724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007056289 0.005433411 0.007651563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004857863 -0.005498863 -0.004321697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002886177 -0.006745716 -0.002016127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002687069 -0.000107428 -0.001015193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001353938 0.008982536 0.012858952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001281904 -0.006330011 0.003700956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002004705 0.003472611 0.003151846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001807637 -0.000228388 -0.000556076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001379986 0.011737340 -0.000046673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002365110 0.004350476 0.003826651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002918083 0.003053799 0.004284790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007576428 -0.002551671 0.007732324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001609997 0.000170215 0.000676996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000754781 -0.000636243 -0.000378256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004557696 -0.013328391 0.005044906</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.051966479</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012394455</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">-736.274502953052</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.274563455511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060502459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.274562767844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000687667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.274563743921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000976077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.274563793302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.274563805411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.274563805778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.274563805858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.274563805862</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">-736.274563806</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.239275611298e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.774595343986e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.282745419662e+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=179030545.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      132669 IEndB=      132669 NGot=   939524096 MDV=   764144147</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   764144147 LenY=   764106457</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=  18721 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="193">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193</array>
                     <array dataType="xsd:string" dictRef="x:label" size="193">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 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 V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="193">-18.835567 -18.739230 -14.050514 -14.036928 -10.039839 -9.969646 -9.965839 -9.962269 -9.956666 -9.956545 -9.922826 -9.921792 -9.920147 -9.919461 -9.918039 -9.908144 -1.023581 -0.970231 -0.876667 -0.852671 -0.793305 -0.744641 -0.740102 -0.715881 -0.690320 -0.673620 -0.635500 -0.584475 -0.568077 -0.553337 -0.544391 -0.523714 -0.509780 -0.496630 -0.480275 -0.444695 -0.426702 -0.416323 -0.412787 -0.406944 -0.398317 -0.388421 -0.386364 -0.381999 -0.375837 -0.362705 -0.351554 -0.343986 -0.329620 -0.325535 -0.319729 -0.297244 -0.259271 -0.249855 -0.248945 -0.237813 -0.230450 -0.226629 -0.210759 -0.192946 -0.049432 -0.048403 -0.044561 -0.041891 0.005408 0.012556 0.023466 0.047714 0.056636 0.062078 0.064816 0.080074 0.089084 0.097391 0.098263 0.109066 0.118108 0.124726 0.128007 0.139044 0.149645 0.152039 0.158420 0.169490 0.170375 0.177809 0.197357 0.213357 0.219755 0.224358 0.254671 0.259979 0.265351 0.271697 0.279493 0.283497 0.293871 0.296583 0.299867 0.306692 0.315973 0.317044 0.328829 0.337248 0.341718 0.346441 0.351310 0.354789 0.356826 0.362725 0.367399 0.380246 0.385195 0.390996 0.400092 0.401308 0.410038 0.415781 0.419561 0.421613 0.427664 0.435109 0.448888 0.455206 0.468254 0.483958 0.485407 0.497498 0.532968 0.546100 0.563590 0.572154 0.596734 0.601395 0.615168 0.619740 0.630259 0.645619 0.654240 0.712815 0.721930 0.731670 0.744911 0.759307 0.781934 0.795433 0.800919 0.827933 0.848134 0.860871 0.870171 0.888937 0.918056 0.928672 0.943414 0.958104 0.966761 1.003840 1.018614 1.029581 1.060126 1.102869 1.114897 1.117251 1.133474 1.176761 1.219020 1.238363 1.285588 1.341211 1.354863 1.404131 1.430473 1.474253 1.699328 1.704447 7.459245 22.269794 22.355507 22.389714 22.424162 22.520888 22.561328 22.562041 22.616689 22.625690 22.683457 22.703986 22.764119 31.457423 31.504524 41.489733 41.545564</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="193">29.115962 29.117698 22.045048 22.046081 15.960129 15.956103 15.957352 15.956601 15.957702 15.957419 15.955154 15.954908 15.955485 15.955770 15.954884 15.954428 2.485109 2.324875 2.191104 1.946366 1.389011 1.157286 1.645500 1.634365 1.608748 1.614333 1.713053 1.581239 1.557627 1.615105 1.534876 1.525463 1.576213 1.341916 1.281245 1.353831 1.348752 1.420919 1.346714 1.475676 1.360332 1.398046 1.431755 1.331732 1.366304 1.958417 1.688488 1.138784 1.350103 2.154964 1.384386 1.229536 1.584605 0.762784 1.101172 1.165856 1.790211 2.167986 1.659320 1.468945 1.729352 1.472146 1.705298 1.427084 1.946814 1.753236 1.284239 0.310803 0.280808 0.352518 1.821217 1.442232 1.587861 1.346260 1.715992 1.269904 1.399684 1.704017 1.737877 1.529230 1.447088 1.428886 1.463347 1.324628 1.149756 1.417141 1.739766 1.034891 1.445090 1.114143 1.322940 1.432895 1.539519 1.648529 1.604124 1.429296 1.700091 1.512544 1.587467 1.499751 1.619703 1.721400 1.407908 1.530711 1.950950 1.705561 1.378255 1.418817 1.771513 1.677017 1.763654 1.851798 1.954994 1.854336 1.660087 1.956444 1.779382 1.661242 2.137476 1.675779 2.403599 1.686878 1.877666 1.873265 1.110570 1.507846 2.683120 3.257201 1.990472 2.155557 2.055900 2.316021 2.655927 2.903375 2.426546 2.752231 2.404410 2.730068 1.902939 2.479538 2.500268 2.333188 2.151195 2.537935 2.651667 2.767897 2.997252 2.645687 2.706809 2.617538 2.756512 2.768106 2.832084 2.966366 3.008554 2.898939 2.859227 2.825134 2.774579 3.025179 2.731103 2.805591 2.717132 2.727649 2.736465 2.599533 2.769369 3.019491 2.773285 2.840922 2.831515 3.405427 3.219555 3.776856 5.338996 4.994581 3.351970 57.403961 57.402638 57.395394 57.402047 57.402815 57.407325 57.405786 57.390272 57.387404 57.396061 57.385805 57.381859 80.072235 80.073319 105.845472 105.846454</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.239275611298D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2551.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Feb  2 12:45:57 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Br O O N N C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">0.007776 -0.214142 -0.250930 -0.402484 -0.509046 -0.513591 0.368004 0.489054 0.294098 -0.424928 -0.450578 -0.314097 -0.264152 -0.148032 -0.174823 -0.182608 -0.256452 0.283931 0.243192 0.283530 0.292616 0.271470 0.230600 0.314334 0.262615 0.247278 0.248964 0.268401</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.96965 -9.96584 -9.96227 -9.95667 -9.95654 -9.92283 -9.92179 -9.92015 -9.91946 -9.91804 -9.90814 -1.02358 -0.97023 -0.87667 -0.85267 -0.79331 -0.74464 -0.74010 -0.71588 -0.69032 -0.67362 -0.63550 -0.58448 -0.56808 -0.55334 -0.54439 -0.52371 -0.50978 -0.49663 -0.48028 -0.44469 -0.42670 -0.41632 -0.41279 -0.40694 -0.39832 -0.38842 -0.38636 -0.38200 -0.37584 -0.36271 -0.35155 -0.34399 -0.32962 -0.32553 -0.31973 -0.29724 -0.25927 -0.24985 -0.24894 -0.23781 -0.23045 -0.22663 -0.21076 -0.19295</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="133">-0.04943 -0.04840 -0.04456 -0.04189 0.00541 0.01256 0.02347 0.04771 0.05664 0.06208 0.06482 0.08007 0.08908 0.09739 0.09826 0.10907 0.11811 0.12473 0.12801 0.13904 0.14964 0.15204 0.15842 0.16949 0.17037 0.17781 0.19736 0.21336 0.21975 0.22436 0.25467 0.25998 0.26535 0.27170 0.27949 0.28350 0.29387 0.29658 0.29987 0.30669 0.31597 0.31704 0.32883 0.33725 0.34172 0.34644 0.35131 0.35479 0.35683 0.36272 0.36740 0.38025 0.38520 0.39100 0.40009 0.40131 0.41004 0.41578 0.41956 0.42161 0.42766 0.43511 0.44889 0.45521 0.46825 0.48396 0.48541 0.49750 0.53297 0.54610 0.56359 0.57215 0.59673 0.60140 0.61517 0.61974 0.63026 0.64562 0.65424 0.71282 0.72193 0.73167 0.74491 0.75931 0.78193 0.79543 0.80092 0.82793 0.84813 0.86087 0.87017 0.88894 0.91806 0.92867 0.94341 0.95810 0.96676 1.00384 1.01861 1.02958 1.06013 1.10287 1.11490 1.11725 1.13347 1.17676 1.21902 1.23836 1.28559 1.34121 1.35486 1.40413 1.43047 1.47425 1.69933 1.70445 7.45924 22.26979 22.35551 22.38971 22.42416 22.52089 22.56133 22.56204 22.61669 22.62569 22.68346 22.70399 22.76412 31.45742 31.50452 41.48973 41.54556</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="193">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="193">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|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|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="193">-18.83557 -18.73923 -14.05051 -14.03693 -10.03984 -9.96965 -9.96584 -9.96227 -9.95667 -9.95654 -9.92283 -9.92179 -9.92015 -9.91946 -9.91804 -9.90814 -1.02358 -0.97023 -0.87667 -0.85267 -0.79331 -0.74464 -0.74010 -0.71588 -0.69032 -0.67362 -0.63550 -0.58448 -0.56808 -0.55334 -0.54439 -0.52371 -0.50978 -0.49663 -0.48028 -0.44469 -0.42670 -0.41632 -0.41279 -0.40694 -0.39832 -0.38842 -0.38636 -0.38200 -0.37584 -0.36271 -0.35155 -0.34399 -0.32962 -0.32553 -0.31973 -0.29724 -0.25927 -0.24985 -0.24894 -0.23781 -0.23045 -0.22663 -0.21076 -0.19295 -0.04943 -0.04840 -0.04456 -0.04189 0.00541 0.01256 0.02347 0.04771 0.05664 0.06208 0.06482 0.08007 0.08908 0.09739 0.09826 0.10907 0.11811 0.12473 0.12801 0.13904 0.14964 0.15204 0.15842 0.16949 0.17037 0.17781 0.19736 0.21336 0.21975 0.22436 0.25467 0.25998 0.26535 0.27170 0.27949 0.28350 0.29387 0.29658 0.29987 0.30669 0.31597 0.31704 0.32883 0.33725 0.34172 0.34644 0.35131 0.35479 0.35683 0.36272 0.36740 0.38025 0.38520 0.39100 0.40009 0.40131 0.41004 0.41578 0.41956 0.42161 0.42766 0.43511 0.44889 0.45521 0.46825 0.48396 0.48541 0.49750 0.53297 0.54610 0.56359 0.57215 0.59673 0.60140 0.61517 0.61974 0.63026 0.64562 0.65424 0.71282 0.72193 0.73167 0.74491 0.75931 0.78193 0.79543 0.80092 0.82793 0.84813 0.86087 0.87017 0.88894 0.91806 0.92867 0.94341 0.95810 0.96676 1.00384 1.01861 1.02958 1.06013 1.10287 1.11490 1.11725 1.13347 1.17676 1.21902 1.23836 1.28559 1.34121 1.35486 1.40413 1.43047 1.47425 1.69933 1.70445 7.45924 22.26979 22.35551 22.38971 22.42416 22.52089 22.56133 22.56204 22.61669 22.62569 22.68346 22.70399 22.76412 31.45742 31.50452 41.48973 41.54556</array>
                        <matrix cols="193"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                               delimiter="|"
                               dictRef="x:label"
                               size="193">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="193">1.21361 0.78324 0.95304 1.34226 1.36504 0.19811 0.54232 0.54528 0.00845 0.02357 0.02907 1.13241 0.85926 0.96036 0.89022 1.16318 1.11630 1.13546 0.32762 0.29508 0.34334 1.13250 0.85922 0.97054 0.85930 1.28611 1.06625 1.03553 0.44929 0.36416 0.27316 1.15912 0.83123 0.81921 0.70740 0.94573 1.14001 1.03287 0.12897 0.39591 0.25531 1.15908 0.83121 0.81745 0.74412 0.96562 1.15032 1.01718 0.16137 0.42444 0.22199 1.17423 0.81425 0.72817 0.68588 0.80279 0.97125 0.89492 0.04278 0.22513 0.11720 1.17445 0.81405 0.76939 0.33136 0.93585 0.73942 0.84853 -0.04506 -0.01856 0.09883 1.17440 0.81413 0.76672 0.30125 0.81173 0.83487 0.92226 -0.09152 0.09905 -0.12244 1.17447 0.81444 0.79268 0.11579 0.84922 0.80425 0.84200 0.10967 0.12013 0.07511 1.17434 0.81423 0.74970 0.52591 0.88006 0.91590 0.83776 0.08933 0.22674 0.19938 1.17433 0.81413 0.74730 0.54593 0.90851 0.83062 0.88993 0.11631 0.24945 0.16602 1.17435 0.81409 0.75301 0.54993 0.92778 0.80084 0.89703 0.05481 0.19589 0.16000 1.17437 0.81427 0.75481 0.47728 0.92151 0.86512 0.84023 0.18516 0.02729 0.19313 1.17439 0.81411 0.75623 0.51086 0.91947 0.80236 0.89229 0.01271 0.16710 0.10443 1.17440 0.81406 0.75564 0.53409 0.90797 0.80636 0.89775 -0.06522 0.21092 0.12968 1.17447 0.81416 0.77370 0.45919 0.75290 0.95585 0.83147 0.07560 0.14798 0.18441 1.17451 0.81404 0.74618 0.66395 0.75596 0.85369 0.91913 -0.00692 0.21831 0.09818 0.49927 0.22245 0.51094 0.24990 0.49654 0.21255 0.49928 0.21052 0.51136 0.22754 0.51503 0.26298 0.50342 0.18176 0.51021 0.23490 0.51271 0.23950 0.51217 0.24014 0.51003 0.22875</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">Br O O N N C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.004008 -0.223218 -0.296053 -0.415763 -0.492778 -0.456605 0.351740 0.489548 0.302242 -0.413368 -0.442532 -0.327727 -0.253164 -0.153958 -0.165648 -0.169719 -0.237044 0.278278 0.239155 0.290915 0.290206 0.261105 0.221990 0.314812 0.254888 0.247797 0.247685 0.261222</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.89735710e+00 1.24076814e+00 1.43211928e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.8226 3.1537 3.6401</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.8157</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.1902 -104.9211 -105.0206</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.7663 -1.2372 2.4897</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.1462 2.1229 2.0234 -1.7663 -1.2372 2.4897</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-416.6643 0.3057 16.9166 -93.9402 17.9221 41.4975 -62.4295 -0.5292 10.0427 30.3021</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11666.4556 -422.0419 -629.5061 129.0848 174.5096 155.0584 -23.7554 338.3586 -2.0247 -1962.1975 -1932.6071 -153.4103 -17.2741 89.1876 76.1849</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">-736.2745638</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.915E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.307E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.0826264,1.5783044,1.504322,-1.3131653,-0.9198354,1.8510348</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H11Br1N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.8973571 1.2407681 1.4321193</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="6.85097978"
                        y3="-0.63344544"
                        z3="-0.30311922">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000013302 -0.000004737 -0.000002980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000031587 0.000020791 -0.000036875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003613 0.000086975 0.000166227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000055441 -0.000013719 0.000107385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000058905 0.000034651 0.000076291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000006893 0.000006760 -0.000028121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000051024 -0.000098873 0.000030649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000028312 -0.000039586 -0.000032878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000088921 -0.000143025 -0.000316984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000023552 0.000042518 0.000001300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000023187 0.000018235 0.000025961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000035196 0.000002695 -0.000008866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000025676 -0.000029520 -0.000015384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000023572 0.000003869 -0.000007655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000033674 -0.000000262 -0.000006183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000024627 0.000012030 0.000039776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000088110 -0.000008479 0.000004464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000015890 0.000031669 0.000011267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000420 0.000006385 -0.000016786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004459 0.000038688 0.000002669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000010641 0.000013944 -0.000016058</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000036197 0.000011068 -0.000012415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003398 0.000004238 0.000002029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000012134 0.000002887 0.000002808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000018450 0.000024218 0.000011781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000009386 0.000005756 0.000003726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000006933 -0.000007185 0.000001088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003904 -0.000021991 0.000013764</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.72975286"
                        y3="-1.02900199"
                        z3="0.61410855"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.15685207"
                        y3="-0.22886814"
                        z3="-1.68000116"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.47940822"
                        y3="0.93108852"
                        z3="-0.14454583"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.8113147"
                        y3="0.68178746"
                        z3="0.2772921"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.72368643"
                        y3="0.67883289"
                        z3="-0.89265096"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.85416238"
                        y3="0.23011166"
                        z3="-0.01854882"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.17952405"
                        y3="0.35047509"
                        z3="0.09211966"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.26271891"
                        y3="0.41380762"
                        z3="-0.59200375"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.08095502"
                        y3="0.78606447"
                        z3="0.31333631"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.09010887"
                        y3="0.74058989"
                        z3="1.1122905"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.66912716"
                        y3="-0.34075326"
                        z3="-1.04927795"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.76116403"
                        y3="-0.1513042"
                        z3="1.18530986"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.46549009"
                        y3="0.4529838"
                        z3="1.00324438"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.04680655"
                        y3="-0.62664651"
                        z3="-1.15870841"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.91335881"
                        y3="-1.23288552"
                        z3="1.34587605"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.93292351"
                        y3="-0.23019914"
                        z3="-0.13768111"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.46725443"
                        y3="-0.08137138"
                        z3="-1.65351353"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.05098241"
                        y3="1.58845057"
                        z3="-1.43282393"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.54647778"
                        y3="1.46488333"
                        z3="0.72301842"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.59726459"
                        y3="1.16158233"
                        z3="1.15400076"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.45745759"
                        y3="1.74887388"
                        z3="-0.02782208"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.72756379"
                        y3="1.27414585"
                        z3="2.00030649"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.97080809"
                        y3="-0.64681413"
                        z3="-1.8299402"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.74747015"
                        y3="-0.03474184"
                        z3="1.62959671"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.15579941"
                        y3="0.75836769"
                        z3="1.79449935"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.41890829"
                        y3="-1.15815926"
                        z3="-2.03935429"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.97041677"
                        y3="-2.16805222"
                        z3="1.89559212"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.04459999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H11BrN2O2/c13-9-3-5-10(6-4-9)15-12(16)14-8-11-2-1-7-17-11/h1-7,14-15H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,14,15,11,12,16,6,17,8,7,9,1,4,5,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:28BrOO1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s3s4s5;s7;s8;s8;s10;s11;s12;s2s13;s1s14s15;s6;s6;s4;s5;s10;s11;s12;s13;s14;s15;s16;/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">000239940</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H11BrN2O2)]</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="6.85098"
                        y3="-0.63345"
                        z3="-0.30312"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.72975"
                        y3="-1.0290"
                        z3="0.61411"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.15685"
                        y3="-0.22887"
                        z3="-1.6800"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.47941"
                        y3="0.93109"
                        z3="-0.14455"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.81132"
                        y3="0.68179"
                        z3="0.27729"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.72369"
                        y3="0.67883"
                        z3="-0.89265"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.85416"
                        y3="0.23011"
                        z3="-0.01855"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.17952"
                        y3="0.35048"
                        z3="0.09212"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.26272"
                        y3="0.41381"
                        z3="-0.5920"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.08096"
                        y3="0.78606"
                        z3="0.31334"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.09011"
                        y3="0.74059"
                        z3="1.11229"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.66913"
                        y3="-0.34075"
                        z3="-1.04928"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.76116"
                        y3="-0.1513"
                        z3="1.18531"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.46549"
                        y3="0.45298"
                        z3="1.00324"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.04681"
                        y3="-0.62665"
                        z3="-1.15871"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.91336"
                        y3="-1.23289"
                        z3="1.34588"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.93292"
                        y3="-0.2302"
                        z3="-0.13768"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.46725"
                        y3="-0.08137"
                        z3="-1.65351"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.05098"
                        y3="1.58845"
                        z3="-1.43282"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.54648"
                        y3="1.46488"
                        z3="0.72302"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.59727"
                        y3="1.16158"
                        z3="1.1540"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.45746"
                        y3="1.74887"
                        z3="-0.02782"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.72756"
                        y3="1.27415"
                        z3="2.00031"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.97081"
                        y3="-0.64681"
                        z3="-1.82994"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.74747"
                        y3="-0.03474"
                        z3="1.6296"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.1558"
                        y3="0.75837"
                        z3="1.7945"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.41891"
                        y3="-1.15816"
                        z3="-2.03935"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.97042"
                        y3="-2.16805"
                        z3="1.89559"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <formula concise="C12H11BrN2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.04459999999983</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/C12H11BrN2O2/c13-9-3-5-10(6-4-9)15-12(16)14-8-11-2-1-7-17-11/h1-7,14-15H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,14,15,11,12,16,6,17,8,7,9,1,4,5,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:28BrOO1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s3s4s5;s7;s8;s8;s10;s11;s12;s2s13;s1s14s15;s6;s6;s4;s5;s10;s11;s12;s13;s14;s15;s16;/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-26708.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=000239940-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">000239940</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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 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">0.000341 0.000059 0.019606 0.007830</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.906539e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1031.6478108036</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">193</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">447</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">193</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="6.85098"
                                 y3="-0.633445"
                                 z3="-0.303119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.729753"
                                 y3="-1.029002"
                                 z3="0.614109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.156852"
                                 y3="-0.228868"
                                 z3="-1.680001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.479408"
                                 y3="0.931089"
                                 z3="-0.144546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.811315"
                                 y3="0.681787"
                                 z3="0.277292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.723686"
                                 y3="0.678833"
                                 z3="-0.892651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.854162"
                                 y3="0.230112"
                                 z3="-0.018549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.179524"
                                 y3="0.350475"
                                 z3="0.09212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.262719"
                                 y3="0.413808"
                                 z3="-0.592004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-5.080955"
                                 y3="0.786064"
                                 z3="0.313336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.090109"
                                 y3="0.74059"
                                 z3="1.11229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.669127"
                                 y3="-0.340753"
                                 z3="-1.049278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.761164"
                                 y3="-0.151304"
                                 z3="1.18531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.46549"
                                 y3="0.452984"
                                 z3="1.003244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.046807"
                                 y3="-0.626647"
                                 z3="-1.158708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.913359"
                                 y3="-1.232886"
                                 z3="1.345876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.932924"
                                 y3="-0.230199"
                                 z3="-0.137681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.467254"
                                 y3="-0.081371"
                                 z3="-1.653514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.050982"
                                 y3="1.588451"
                                 z3="-1.432824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.546478"
                                 y3="1.464883"
                                 z3="0.723018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.597265"
                                 y3="1.161582"
                                 z3="1.154001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.457458"
                                 y3="1.748874"
                                 z3="-0.027822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.727564"
                                 y3="1.274146"
                                 z3="2.000306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.970808"
                                 y3="-0.646814"
                                 z3="-1.82994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.74747"
                                 y3="-0.034742"
                                 z3="1.629597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.155799"
                                 y3="0.758368"
                                 z3="1.794499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.418908"
                                 y3="-1.158159"
                                 z3="-2.039354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.970417"
                                 y3="-2.168052"
                                 z3="1.895592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C12H11BrN2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.04459999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H11BrN2O2/c13-9-3-5-10(6-4-9)15-12(16)14-8-11-2-1-7-17-11/h1-7,14-15H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,14,15,11,12,16,6,17,8,7,9,1,4,5,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:28BrOO1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s3s4s5;s7;s8;s8;s10;s11;s12;s2s13;s1s14s15;s6;s6;s4;s5;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 10.627779 0.000000 7.153265 4.320738 0.000000 8.477516 3.079215 2.335011 0.000000 6.208403 4.864313 2.365932 2.342544 0.000000 9.682141 2.489819 2.834163 1.473608 3.723575 0.000000 10.743685 1.414603 4.079361 2.479254 4.696617 1.497792 0.000000 4.790283 6.090565 2.989098 3.712264 1.419878 5.011892 6.035901 0.000000 7.196173 3.944203 1.268061 1.395754 1.407493 2.493388 3.641574 2.537043 0.000000 12.031878 2.282690 5.408352 3.633432 5.893303 2.650023 1.387174 7.276897 4.916667 0.000000 4.246823 7.063297 4.390842 4.743038 2.427670 6.150107 7.054239 1.422006 3.775296 8.210157 0.000000 4.257971 6.647271 2.897669 4.432433 2.501368 5.490585 6.628845 1.421371 3.061729 7.949227 2.453346 0.000000 12.708818 2.285444 6.294786 4.612323 6.687004 3.772708 2.287228 8.031275 5.806126 1.449718 8.896395 8.723479 0.000000 2.928733 8.337249 5.388021 6.073534 3.732607 7.438392 8.385126 2.462985 4.990222 9.577136 1.409355 2.840737 10.246110 0.000000 2.931802 7.986217 4.254495 5.830448 3.773924 6.900336 8.028656 2.450731 4.469420 9.353005 2.818163 1.411280 10.095378 2.452536 0.000000 11.894460 1.406405 5.726111 4.323906 6.130231 3.668834 2.263607 7.374817 5.300512 2.273848 8.246494 8.001672 1.383609 9.535322 9.323360 0.000000 1.966956 8.731852 5.318324 6.516643 4.241648 7.747257 8.799941 2.823332 5.255080 10.075415 2.429162 2.442951 10.775901 1.409590 1.408854 10.007778 0.000000 9.431746 2.762973 2.315257 2.068308 3.880649 1.105703 2.166482 4.982597 2.496393 3.384136 6.261755 5.178300 4.348983 7.443577 6.555543 4.038039 7.555298 0.000000 10.210872 3.391419 3.426329 2.135797 4.320171 1.107391 2.119046 5.587149 3.140251 2.795298 6.701453 6.048850 4.150477 7.982547 7.440457 4.376022 8.290213 1.782624 0.000000 8.716263 3.316325 3.251823 1.020834 2.524104 2.148041 2.720292 3.939927 2.117092 3.622314 4.708935 4.916572 4.537549 6.102969 6.261009 4.359105 6.752537 2.981046 2.631816 0.000000 6.667404 4.879880 3.245552 2.460065 1.022076 3.930718 4.696564 2.070997 2.085011 5.752383 2.528487 3.376990 6.492632 3.935480 4.521695 6.011428 4.733227 4.338012 4.492615 2.207571 0.000000 12.539891 3.333712 5.893860 4.062915 6.366261 3.060462 2.208457 7.764882 5.393145 1.088644 8.682016 8.452887 2.274775 10.060185 9.861696 3.327759 10.577752 3.864452 2.791217 3.992515 6.196877 0.000000 5.093842 6.994496 4.911575 4.734627 2.644178 6.199978 6.963110 2.189678 4.049944 8.003566 1.097585 3.451272 8.646076 2.165370 3.915710 8.068283 3.420183 6.494148 6.728801 4.464894 2.295011 8.445902 0.000000 5.113457 6.214164 2.173499 4.151424 2.747732 4.967306 6.162825 2.175422 2.765149 7.508271 3.440122 1.091218 8.313883 3.931911 2.181910 7.604015 3.436778 4.477415 5.511124 4.831993 3.749776 8.010374 4.351270 0.000000 13.748152 3.335624 7.377491 5.642064 7.712157 4.802266 3.340324 9.066612 6.869403 2.276738 9.881635 9.795015 1.088015 11.241026 11.164292 2.209074 11.814952 5.394557 5.067268 5.488267 7.456709 2.755441 9.572193 9.399543 0.000000 3.034927 9.140079 6.424254 6.914890 4.602426 8.325466 9.205737 3.452924 5.930806 10.343391 2.175500 3.934294 10.971723 1.093559 3.445223 10.273962 2.181801 8.408620 8.857534 6.824057 4.620936 10.814027 2.490925 5.025461 11.930802 0.000000 3.033943 8.570777 4.682979 6.537996 4.665509 7.463653 8.628710 3.440058 5.146215 9.978104 3.912009 2.170285 10.725954 3.443161 1.093847 9.927566 2.177540 6.980514 7.981917 7.077915 5.493967 10.489981 5.009551 2.509686 11.807255 4.349082 0.000000 12.121666 2.116337 6.302040 5.094505 6.645969 4.574588 3.265142 7.792121 5.917479 3.352992 8.604989 8.388916 2.279705 9.833741 9.644429 1.086268 10.293961 4.818321 5.373444 5.128012 6.529587 4.390790 8.433185 8.023363 2.789208 10.541082 10.230499 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H11BrN2O2</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="-5.607981"
                                 y3="-0.068698"
                                 z3="0.335419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.983115"
                                 y3="-0.336243"
                                 z3="1.176128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.318601"
                                 y3="1.707687"
                                 z3="0.14537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.774573"
                                 y3="0.210293"
                                 z3="-0.898772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.503977"
                                 y3="-0.337682"
                                 z3="-0.720938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.961873"
                                 y3="1.040583"
                                 z3="-0.629589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="5.121952"
                                 y3="0.253573"
                                 z3="-0.10213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.885097"
                                 y3="-0.221906"
                                 z3="-0.450525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.513772"
                                 y3="0.60393"
                                 z3="-0.447594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="6.387694"
                                 y3="-0.025675"
                                 z3="-0.596267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.718085"
                                 y3="-1.308966"
                                 z3="-0.833321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.468126"
                                 y3="0.91407"
                                 z3="0.173921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="7.078523"
                                 y3="-0.818572"
                                 z3="0.401607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.108097"
                                 y3="-1.271241"
                                 z3="-0.6037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.860383"
                                 y3="0.951974"
                                 z3="0.401728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.197934"
                                 y3="-0.987569"
                                 z3="1.455351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.668656"
                                 y3="-0.134724"
                                 z3="0.013588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.630731"
                                 y3="1.813584"
                                 z3="0.088321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.294158"
                                 y3="1.563778"
                                 z3="-1.547286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.913771"
                                 y3="-0.671699"
                                 z3="-1.393561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.788104"
                                 y3="-1.217928"
                                 z3="-1.155769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="6.782811"
                                 y3="0.299893"
                                 z3="-1.557014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.282981"
                                 y3="-2.193698"
                                 z3="-1.315635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.829498"
                                 y3="1.7463"
                                 z3="0.474427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="8.092938"
                                 y3="-1.207318"
                                 z3="0.341495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.738146"
                                 y3="-2.113533"
                                 z3="-0.902787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.304507"
                                 y3="1.828705"
                                 z3="0.881935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.248539"
                                 y3="-1.496335"
                                 z3="2.413774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C12H11BrN2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.04459999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H11BrN2O2/c13-9-3-5-10(6-4-9)15-12(16)14-8-11-2-1-7-17-11/h1-7,14-15H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,14,15,11,12,16,6,17,8,7,9,1,4,5,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:28BrOO1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s3s4s5;s7;s8;s8;s10;s11;s12;s2s13;s1s14s15;s6;s6;s4;s5;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6747618 0.0860557 0.0852655</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= 7626 NPrTT= 38878 LenC2= 6536 LenP2D= 21350.</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= 193 RedAO= T EigKep= 7.04D-04 NBF= 193</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193</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= 184 184 184 184 184 MxSgAt= 28 MxSgA2= 28.</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">-735.983334912836</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-735.836188726303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.147146186532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.162667963952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.326479237648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.212923460893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050255496942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.269159414162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056235953268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.273682115525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004522701364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.274484173766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000802058241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.274537986940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053813174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.274549133158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011146218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.274549528291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000395133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.274549704557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000176267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.274549718738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.274549720817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.274549721028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.274549721016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-736.274549721049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-736.274549721</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">7.239275017707e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.774595183912e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.282745321616e+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=179030861.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      132985 IEndB=      132985 NGot=   939524096 MDV=   764143831</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   764143831 LenY=   764106141</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=  18721 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523619 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=178906470.</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= 18721 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">86 vectors produced by pass 0 Test12= 9.17D-15 1.15D-09 XBig12= 4.98D+02 1.12D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 86 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 9.17D-15 1.15D-09 XBig12= 1.22D+02 2.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 9.17D-15 1.15D-09 XBig12= 9.16D-01 1.91D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 9.17D-15 1.15D-09 XBig12= 1.19D-03 5.45D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 9.17D-15 1.15D-09 XBig12= 2.14D-07 4.66D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 9.17D-15 1.15D-09 XBig12= 1.59D-11 4.22D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.17D-15 1.15D-09 XBig12= 2.20D-15 5.53D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 421 with 87 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 173.50 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">293.408 -5.184 124.281 -16.710 9.148 102.820</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">444.780 -13.331 251.176 -47.946 36.395 191.158</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">PT1461S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Feb  2 12:52:19 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.83557 -18.73923 -14.05051 -14.03693 -10.03984 -9.96965 -9.96584 -9.96227 -9.95667 -9.95655 -9.92283 -9.92180 -9.92015 -9.91946 -9.91804 -9.90815 -1.02358 -0.97023 -0.87667 -0.85267 -0.79331 -0.74464 -0.74010 -0.71588 -0.69032 -0.67362 -0.63550 -0.58448 -0.56808 -0.55334 -0.54439 -0.52372 -0.50978 -0.49663 -0.48028 -0.44470 -0.42670 -0.41632 -0.41279 -0.40694 -0.39832 -0.38842 -0.38636 -0.38200 -0.37584 -0.36271 -0.35156 -0.34399 -0.32962 -0.32553 -0.31973 -0.29725 -0.25927 -0.24985 -0.24895 -0.23781 -0.23045 -0.22663 -0.21076 -0.19295</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="133">-0.04943 -0.04840 -0.04456 -0.04190 0.00541 0.01255 0.02347 0.04772 0.05663 0.06207 0.06482 0.08007 0.08908 0.09738 0.09826 0.10907 0.11811 0.12473 0.12800 0.13904 0.14965 0.15205 0.15842 0.16951 0.17038 0.17780 0.19735 0.21335 0.21974 0.22436 0.25466 0.25998 0.26534 0.27170 0.27949 0.28348 0.29387 0.29659 0.29986 0.30670 0.31597 0.31707 0.32883 0.33726 0.34172 0.34643 0.35129 0.35478 0.35682 0.36273 0.36740 0.38023 0.38520 0.39098 0.40008 0.40131 0.41003 0.41576 0.41956 0.42161 0.42766 0.43513 0.44887 0.45520 0.46826 0.48395 0.48541 0.49751 0.53297 0.54608 0.56362 0.57217 0.59674 0.60140 0.61517 0.61974 0.63026 0.64560 0.65427 0.71283 0.72195 0.73168 0.74493 0.75930 0.78194 0.79543 0.80093 0.82794 0.84813 0.86089 0.87017 0.88895 0.91805 0.92867 0.94342 0.95811 0.96676 1.00383 1.01861 1.02960 1.06012 1.10287 1.11489 1.11725 1.13348 1.17675 1.21901 1.23837 1.28557 1.34121 1.35485 1.40415 1.43047 1.47426 1.69933 1.70446 7.45920 22.26979 22.35551 22.38972 22.42416 22.52088 22.56132 22.56204 22.61669 22.62569 22.68345 22.70399 22.76411 31.45742 31.50452 41.48973 41.54557</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">Br O O N N C C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.004037 -0.223202 -0.296095 -0.415801 -0.492772 -0.456528 0.351704 0.489442 0.302377 -0.413382 -0.442496 -0.327762 -0.253172 -0.153980 -0.165648 -0.169692 -0.236986 0.278251 0.239135 0.290919 0.290200 0.261118 0.221983 0.314832 0.254890 0.247816 0.247684 0.261203</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Br O O N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.004037 -0.223202 -0.296095 -0.124882 -0.202571 0.060858 0.351704 0.489442 0.302377 -0.152264 -0.220513 -0.012930 0.001717 0.093836 0.082036 0.091511 -0.236986</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">2.02666703e+00 -1.36300812e+00 -1.10711994e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.93407629e+02 -5.18426931e+00 1.24281041e+02 -1.67096495e+01 9.14818413e+00 1.02819964e+02</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">-8.9264 -2.4013 -0.8440 -0.0008 -0.0002 0.0006 13.1791 29.5507 38.9245</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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               <property>
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                        <array dataType="xsd:double" id="a1.38" size="3">-0.000020032 0.000017857 0.000027740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000022179 0.000034363 0.000038279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000047448 -0.000024621 -0.000005206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000043708 -0.000008105 -0.000030575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000049690 0.000009762 0.000010294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000027993 0.000022413 0.000008582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000133394 0.000013347 -0.000051083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000023085 0.000021856 0.000039319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000014686 -0.000005250 -0.000018644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000025667 0.000039530 0.000026715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000019682 0.000002064 -0.000022512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000037976 0.000013241 -0.000007596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000004079 -0.000002677 0.000006126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000034969 -0.000017435 -0.000039946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">-0.000014059 0.000026943 0.000007538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">0.000011831 0.000002385 0.000017688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.54" size="3">-0.000008773 -0.000013412 0.000019034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.55" size="3">0.000002379 -0.000022644 0.000011709</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.729753"
                        y3="-1.029002"
                        z3="0.614109"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.156852"
                        y3="-0.228868"
                        z3="-1.680001"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.479408"
                        y3="0.931089"
                        z3="-0.144546"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.811315"
                        y3="0.681787"
                        z3="0.277292"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.723686"
                        y3="0.678833"
                        z3="-0.892651"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.854162"
                        y3="0.230112"
                        z3="-0.018549"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.179524"
                        y3="0.350475"
                        z3="0.09212"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.262719"
                        y3="0.413808"
                        z3="-0.592004"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-5.080955"
                        y3="0.786064"
                        z3="0.313336"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.090109"
                        y3="0.74059"
                        z3="1.11229"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.669127"
                        y3="-0.340753"
                        z3="-1.049278"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.761164"
                        y3="-0.151304"
                        z3="1.18531"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.46549"
                        y3="0.452984"
                        z3="1.003244"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.046807"
                        y3="-0.626647"
                        z3="-1.158708"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.913359"
                        y3="-1.232886"
                        z3="1.345876"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.932924"
                        y3="-0.230199"
                        z3="-0.137681"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.467254"
                        y3="-0.081371"
                        z3="-1.653514"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.050982"
                        y3="1.588451"
                        z3="-1.432824"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.546478"
                        y3="1.464883"
                        z3="0.723018"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.597265"
                        y3="1.161582"
                        z3="1.154001"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.457458"
                        y3="1.748874"
                        z3="-0.027822"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.727564"
                        y3="1.274146"
                        z3="2.000306"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.970808"
                        y3="-0.646814"
                        z3="-1.82994"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.74747"
                        y3="-0.034742"
                        z3="1.629597"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.155799"
                        y3="0.758368"
                        z3="1.794499"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.418908"
                        y3="-1.158159"
                        z3="-2.039354"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.970417"
                        y3="-2.168052"
                        z3="1.895592"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.04459999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H11BrN2O2/c13-9-3-5-10(6-4-9)15-12(16)14-8-11-2-1-7-17-11/h1-7,14-15H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,10,14,15,11,12,16,6,17,8,7,9,1,4,5,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.1/rA:28BrOO1NNCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;s2s6;s5;s3s4s5;s7;s8;s8;s10;s11;s12;s2s13;s1s14s15;s6;s6;s4;s5;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
