<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000193800</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-1.30666"
                        y3="4.51314"
                        z3="0.63128"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="1.9963"
                        y3="-0.89683"
                        z3="-2.50568"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-2.98865"
                        y3="1.83663"
                        z3="0.4690"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.04461"
                        y3="-3.09809"
                        z3="0.61587"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.20208"
                        y3="-1.8772"
                        z3="-0.56848"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.00106"
                        y3="-0.80589"
                        z3="0.32386"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.1137"
                        y3="-0.61693"
                        z3="-0.13545"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.79599"
                        y3="0.40276"
                        z3="0.1021"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.56762"
                        y3="-0.40398"
                        z3="0.11465"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.52532"
                        y3="-2.27486"
                        z3="-1.06395"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.22884"
                        y3="0.23556"
                        z3="0.24338"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.39978"
                        y3="1.80184"
                        z3="0.24818"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.51651"
                        y3="-0.50148"
                        z3="-0.9131"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.0069"
                        y3="-0.08552"
                        z3="1.41039"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.58836"
                        y3="-2.1273"
                        z3="0.06998"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.4241"
                        y3="2.65634"
                        z3="0.4297"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.8757"
                        y3="-0.28574"
                        z3="-0.67887"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.36536"
                        y3="0.12455"
                        z3="1.65817"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.29651"
                        y3="0.02718"
                        z3="0.61749"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.51093"
                        y3="-2.6057"
                        z3="-0.56718"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.50122"
                        y3="-3.33334"
                        z3="-1.40725"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.82605"
                        y3="-1.6610"
                        z3="-1.94561"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.6458"
                        y3="2.08862"
                        z3="0.18794"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.27735"
                        y3="0.0018"
                        z3="2.22074"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.59556"
                        y3="-0.35825"
                        z3="-1.49587"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.70027"
                        y3="0.36996"
                        z3="2.66725"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.3564"
                        y3="0.19763"
                        z3="0.81581"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
               </bondArray>
               <formula concise="C 13 H 8 Br 1 Cl 1 N 2 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">347.5738999999998</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/C13H8BrClN2OS/c14-10-5-8-12(7-3-1-2-4-9(7)15)16-6-11(18)17-13(8)19-10/h1-5,16H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,17,12,10,9,8,13,16,15,7,11,1,2,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.1/rA:27BrClSO1NN2C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s7;s7;s5;s3s6s8;s8;s2s9;s9;s4s6s10;s1s3s12;s13;s14;s17s18;s5;s10;s10;s12;s14;s17;s18;s19;/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-26569.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=000193800.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000193800</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">79 35 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">78.9183361 34.9688527 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 12 12 13 14 14 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">16 13 11 16 15 7 10 20 11 15 8 9 11 12 13 14 15 21 22 16 23 17 18 24 19 25 19 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.8714 1.7214 1.7865 1.7667 1.2036 1.3695 1.4679 1.0194 1.299 1.4074 1.387 1.4906 1.4495 1.4614 1.4022 1.4047 1.5613 1.113 1.1156 1.3462 1.0859 1.396 1.3968 1.0939 1.3984 1.0913 1.3998 1.0912 1.0917</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="47">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 A47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">11 7 7 10 11 5 5 8 7 7 11 7 7 13 5 5 5 15 15 21 3 3 6 8 8 16 2 2 9 9 9 18 4 4 6 1 1 3 13 13 19 14 14 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">3 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">16 10 20 20 15 8 9 9 11 12 12 13 14 14 15 21 22 21 22 22 6 8 8 16 23 23 9 17 17 18 24 24 6 10 10 3 12 12 19 25 25 19 26 26 18 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">92.0845 124.3257 119.7348 115.9364 124.5569 125.4136 114.1692 120.3966 125.4678 122.8965 111.6349 121.8137 119.4839 118.7002 110.0617 110.0126 111.1433 109.1861 109.7814 106.5805 117.2488 109.2298 133.3274 114.5098 120.554 124.9241 119.3125 119.0095 121.678 120.1232 119.5293 120.3467 124.354 120.7493 114.7967 120.8997 126.6234 112.4768 118.8889 120.4219 120.689 120.3053 119.7617 119.9324 120.3029 119.7032 119.9938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">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 D65 D66 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">16 16 11 11 10 10 20 20 7 7 7 20 20 20 15 15 11 11 5 5 9 9 5 5 8 8 7 7 12 12 7 7 11 11 7 7 14 14 7 7 13 13 5 5 21 21 22 22 8 8 23 23 2 2 9 9 9 9 24 24 13 13 25 25 14 14 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">11 11 16 16 7 7 7 7 10 10 10 10 10 10 11 11 15 15 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">6 8 1 12 8 9 8 9 15 21 22 15 21 22 3 8 4 10 11 12 11 12 13 14 13 14 3 6 3 6 16 23 16 23 2 17 2 17 18 24 18 24 4 6 4 6 4 6 1 3 1 3 19 25 19 25 19 26 19 26 18 27 18 27 17 27 17 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">173.7452 -1.8683 -179.3254 0.551 10.8423 -170.8105 -169.8212 8.5261 -62.9269 176.7179 58.912 117.7137 -2.6415 -120.4474 174.8365 -10.8609 148.5508 -35.0729 15.5383 -164.8049 -162.7136 16.9433 62.7031 -117.8385 -118.8585 60.5999 -177.6161 7.7474 2.6939 -171.9427 177.87 -0.9244 -2.4307 178.775 -0.7708 179.22 179.7667 -0.2425 -179.6233 0.0435 -0.148 179.5188 -106.684 76.7968 14.1687 -162.3504 130.6714 -45.8477 -179.1677 0.9644 -0.434 179.6981 -179.6102 0.5369 0.399 -179.4539 0.3755 -179.8968 -179.2885 0.4392 -0.1663 179.9448 179.6863 -0.2026 -0.2167 179.6718 -179.9439 -0.0554</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">154</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 9453 NPrTT= 47071 LenC2= 8480 LenP2D= 27381.</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= 223 RedAO= T EigKep= 7.03D-04 NBF= 223</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223</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 9 out of a maximum of 154</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="75">0.00467 0.00943 0.01179 0.01508 0.01593 0.01627 0.01769 0.01867 0.01917 0.01989 0.02021 0.02053 0.02090 0.02101 0.02112 0.02112 0.02123 0.02131 0.02297 0.02570 0.02723 0.04182 0.06339 0.07414 0.09183 0.10462 0.15754 0.15976 0.15994 0.16001 0.16010 0.16023 0.18306 0.18716 0.19913 0.20394 0.22008 0.22950 0.23712 0.24556 0.24828 0.24859 0.24936 0.24991 0.25046 0.25936 0.26155 0.26598 0.28338 0.29324 0.30813 0.32031 0.32311 0.34179 0.34403 0.34624 0.34668 0.34678 0.34907 0.35339 0.36080 0.36711 0.41659 0.42359 0.43249 0.44484 0.45472 0.45586 0.46267 0.47193 0.48687 0.50105 0.54704 0.65543 0.93777</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.77522087D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00139776 0.00000084</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000069 0.00000045</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="144">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 A47 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 D65 D66 D67 D68</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="144">3.64049 3.46107 3.51556 3.42837 2.38220 2.58821 2.76498 1.93225 2.49209 2.62038 2.68103 2.81889 2.76702 2.75851 2.68682 2.69341 2.96511 2.07759 2.08961 2.58657 2.06223 2.66130 2.66054 2.06916 2.66919 2.06647 2.67218 2.06785 2.06873 1.56648 2.17208 2.05947 2.05163 2.19348 2.12246 2.03593 2.12438 2.15155 2.15586 1.97550 2.17253 2.06844 2.04178 1.88931 1.90730 1.90647 1.90917 1.92220 1.92889 2.04853 1.90420 2.32601 1.98787 2.14092 2.15331 2.11564 2.03388 2.13266 2.12278 2.06031 2.09995 2.19343 2.10870 1.98103 2.08791 2.20518 1.99009 2.08386 2.09042 2.10886 2.09186 2.09140 2.09991 2.09339 2.08553 2.10425 3.03538 -0.01837 3.13620 -0.00140 0.26032 -2.91202 -2.88462 0.22622 -1.29684 2.90844 0.79629 1.84808 -0.22981 -2.34197 2.80658 -0.44911 2.79937 -0.33408 0.37293 -2.79563 -2.73635 0.37828 0.85845 -2.25022 -2.31393 0.86059 -3.13235 0.11645 0.03370 -3.00069 3.12961 0.03662 -0.03651 -3.12949 0.08404 -3.10720 -3.09002 0.00193 3.10531 -0.01767 -0.00582 -3.12881 -1.83481 1.29908 0.24191 -2.90738 2.36513 -0.78416 -3.11579 0.02150 -0.02320 3.11409 3.09967 -0.03206 0.00553 -3.12620 0.00221 -3.13380 3.12478 -0.01123 -0.00924 3.13718 3.12239 -0.01438 0.00548 -3.14099 3.14146 -0.00501</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="144">0.00005 -0.00004 0.00003 0.00007 0.00019 0.00002 -0.00002 0.00001 0.00015 0.00003 0.00000 -0.00004 -0.00002 -0.00003 -0.00002 -0.00001 0.00007 -0.00001 -0.00002 0.00002 0.00001 0.00004 0.00001 0.00001 -0.00001 0.00001 0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00004 -0.00005 0.00003 0.00009 -0.00011 0.00002 -0.00005 0.00004 -0.00001 -0.00004 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00006 -0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00003 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00003 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="144">-0.00002 0.00020 0.00008 0.00010 0.00011 0.00003 0.00009 0.00000 -0.00004 -0.00003 -0.00013 0.00000 0.00001 0.00001 -0.00005 -0.00004 -0.00007 -0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00003 0.00001 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00012 0.00020 -0.00012 -0.00008 0.00005 -0.00010 0.00003 -0.00015 0.00010 0.00006 0.00008 -0.00005 -0.00003 -0.00005 0.00004 0.00001 0.00006 -0.00004 -0.00003 0.00001 -0.00001 0.00001 -0.00016 0.00010 0.00006 -0.00008 0.00004 0.00004 -0.00005 -0.00007 0.00012 -0.00006 0.00008 -0.00002 -0.00010 0.00007 0.00003 0.00002 0.00000 -0.00002 0.00004 -0.00001 -0.00004 -0.00067 -0.00063 0.00041 0.00058 0.00031 0.00015 0.00010 -0.00006 0.00025 0.00029 0.00033 0.00047 0.00051 0.00055 0.00042 0.00037 -0.00031 -0.00028 -0.00058 -0.00107 -0.00042 -0.00090 0.00005 -0.00032 -0.00010 -0.00047 0.00013 0.00017 0.00057 0.00061 0.00028 -0.00007 -0.00016 -0.00050 -0.00018 -0.00019 0.00019 0.00018 0.00015 -0.00001 -0.00019 -0.00035 -0.00016 -0.00019 -0.00020 -0.00023 -0.00020 -0.00022 -0.00017 -0.00036 0.00018 -0.00001 -0.00006 -0.00004 -0.00003 -0.00002 0.00005 -0.00003 0.00022 0.00014 -0.00011 0.00003 -0.00013 0.00001 0.00010 -0.00004 0.00019 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="144">0.00024 -0.00031 0.00003 0.00007 0.00006 0.00000 -0.00022 0.00001 0.00026 0.00007 0.00023 -0.00006 -0.00003 -0.00008 0.00005 0.00006 0.00032 -0.00002 -0.00006 0.00006 0.00000 0.00011 -0.00003 0.00001 -0.00010 0.00004 0.00006 -0.00001 0.00000 -0.00010 -0.00021 -0.00003 0.00024 -0.00038 -0.00029 0.00047 -0.00020 0.00000 -0.00003 0.00002 0.00023 -0.00025 0.00003 -0.00036 0.00018 -0.00005 0.00000 -0.00002 0.00025 -0.00010 0.00006 0.00006 -0.00007 0.00019 -0.00010 0.00024 0.00000 -0.00024 0.00012 -0.00018 0.00006 0.00010 -0.00001 -0.00009 0.00012 -0.00021 0.00008 0.00023 -0.00020 -0.00002 -0.00010 0.00001 0.00009 -0.00004 -0.00006 0.00010 -0.00045 -0.00069 0.00035 0.00070 0.00030 -0.00009 0.00032 -0.00008 -0.00096 -0.00085 -0.00123 -0.00097 -0.00086 -0.00124 -0.00079 -0.00047 0.00010 0.00028 0.00044 -0.00004 0.00084 0.00036 -0.00053 -0.00093 -0.00093 -0.00133 0.00014 -0.00015 0.00057 0.00028 0.00037 0.00009 -0.00006 -0.00034 -0.00011 -0.00026 0.00027 0.00013 0.00020 0.00023 -0.00017 -0.00015 0.00077 0.00059 0.00077 0.00059 0.00106 0.00088 -0.00013 -0.00051 0.00016 -0.00022 -0.00015 -0.00012 -0.00002 0.00001 0.00011 0.00007 0.00008 0.00004 -0.00005 0.00006 -0.00008 0.00002 0.00000 -0.00010 0.00004 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="144">0.00022 -0.00011 0.00010 0.00018 0.00016 0.00003 -0.00013 0.00001 0.00021 0.00004 0.00010 -0.00006 -0.00002 -0.00007 0.00001 0.00002 0.00026 -0.00003 -0.00006 0.00004 0.00002 0.00009 0.00000 0.00002 -0.00005 0.00003 0.00006 0.00000 0.00000 -0.00010 -0.00020 -0.00006 0.00026 -0.00027 -0.00009 0.00035 -0.00028 0.00006 -0.00013 0.00005 0.00008 -0.00015 0.00009 -0.00027 0.00013 -0.00008 -0.00005 0.00002 0.00026 -0.00004 0.00002 0.00004 -0.00006 0.00018 -0.00009 0.00007 0.00010 -0.00018 0.00004 -0.00014 0.00010 0.00006 -0.00009 0.00003 0.00006 -0.00012 0.00006 0.00013 -0.00013 0.00001 -0.00008 0.00001 0.00007 0.00000 -0.00006 0.00006 -0.00112 -0.00133 0.00076 0.00128 0.00061 0.00006 0.00041 -0.00014 -0.00071 -0.00055 -0.00089 -0.00051 -0.00036 -0.00070 -0.00037 -0.00009 -0.00021 0.00000 -0.00014 -0.00110 0.00043 -0.00053 -0.00048 -0.00125 -0.00103 -0.00180 0.00027 0.00002 0.00115 0.00090 0.00065 0.00003 -0.00023 -0.00085 -0.00029 -0.00045 0.00047 0.00031 0.00035 0.00021 -0.00036 -0.00050 0.00060 0.00041 0.00056 0.00037 0.00086 0.00066 -0.00030 -0.00086 0.00034 -0.00023 -0.00021 -0.00016 -0.00006 -0.00001 0.00016 0.00004 0.00030 0.00018 -0.00016 0.00008 -0.00021 0.00003 0.00010 -0.00014 0.00023 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="144">3.64070 3.46096 3.51566 3.42854 2.38236 2.58824 2.76485 1.93226 2.49231 2.62042 2.68113 2.81883 2.76700 2.75845 2.68683 2.69343 2.96537 2.07755 2.08955 2.58662 2.06225 2.66138 2.66054 2.06918 2.66914 2.06650 2.67224 2.06785 2.06873 1.56637 2.17188 2.05940 2.05189 2.19322 2.12237 2.03628 2.12410 2.15161 2.15573 1.97555 2.17261 2.06829 2.04187 1.88903 1.90743 1.90639 1.90911 1.92221 1.92914 2.04849 1.90422 2.32604 1.98781 2.14110 2.15322 2.11572 2.03398 2.13248 2.12282 2.06017 2.10005 2.19348 2.10861 1.98106 2.08797 2.20505 1.99015 2.08399 2.09029 2.10887 2.09178 2.09141 2.09998 2.09339 2.08547 2.10432 3.03427 -0.01969 3.13696 -0.00012 0.26093 -2.91196 -2.88421 0.22608 -1.29755 2.90789 0.79539 1.84758 -0.23017 -2.34267 2.80622 -0.44920 2.79916 -0.33408 0.37279 -2.79673 -2.73593 0.37774 0.85797 -2.25147 -2.31496 0.85878 -3.13207 0.11647 0.03485 -2.99980 3.13026 0.03665 -0.03673 -3.13034 0.08375 -3.10765 -3.08955 0.00224 3.10567 -0.01746 -0.00618 -3.12931 -1.83421 1.29949 0.24247 -2.90702 2.36599 -0.78350 -3.11609 0.02063 -0.02287 3.11386 3.09946 -0.03222 0.00547 -3.12621 0.00238 -3.13376 3.12509 -0.01104 -0.00939 3.13726 3.12218 -0.01435 0.00558 -3.14113 -3.14150 -0.00503</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">0.000189 0.000032 0.006602 0.001398</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.010863e-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 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 12 12 13 14 14 17 17 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">16 13 11 16 15 7 10 20 11 15 8 9 11 12 13 14 15 21 22 16 23 17 18 24 19 25 19 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.9265 1.8315 1.8604 1.8142 1.2606 1.3696 1.4632 1.0225 1.3188 1.3866 1.4187 1.4917 1.4642 1.4597 1.4218 1.4253 1.5691 1.0994 1.1058 1.3688 1.0913 1.4083 1.4079 1.095 1.4125 1.0935 1.4141 1.0943 1.0947</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 =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="47">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 A47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">11 7 7 10 11 5 5 8 7 7 11 7 7 13 5 5 5 15 15 21 3 3 6 8 8 16 2 2 9 9 9 18 4 4 6 1 1 3 13 13 19 14 14 19 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">3 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">16 10 20 20 15 8 9 9 11 12 12 13 14 14 15 21 22 21 22 22 6 8 8 16 23 23 9 17 17 18 24 24 6 10 10 3 12 12 19 25 25 19 26 26 18 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">89.7524 124.4511 117.9988 117.5498 125.6773 121.6079 116.65 121.7179 123.2749 123.5216 113.1877 124.4768 118.5128 116.9852 108.2493 109.2805 109.2328 109.3872 110.1337 110.5171 117.3721 109.1025 133.2703 113.8963 122.6658 123.3755 121.2175 116.5328 122.1925 121.6263 118.047 120.3181 125.6741 120.8195 113.5047 119.6282 126.3473 114.024 119.3965 119.7721 120.8289 119.8549 119.8282 120.3161 119.9423 119.4922 120.5649</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">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 D65 D66 D67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">16 16 11 11 10 10 20 20 7 7 7 20 20 20 15 15 11 11 5 5 9 9 5 5 8 8 7 7 12 12 7 7 11 11 7 7 14 14 7 7 13 13 5 5 21 21 22 22 8 8 23 23 2 2 9 9 9 9 24 24 13 13 25 25 14 14 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">11 11 16 16 7 7 7 7 10 10 10 10 10 10 11 11 15 15 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">6 8 1 12 8 9 8 9 15 21 22 15 21 22 3 8 4 10 11 12 11 12 13 14 13 14 3 6 3 6 16 23 16 23 2 17 2 17 18 24 18 24 4 6 4 6 4 6 1 3 1 3 19 25 19 25 19 26 19 26 18 27 18 27 17 27 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">173.9147 -1.0524 179.691 -0.0804 14.9152 -166.8466 -165.2767 12.9615 -74.3037 166.6415 45.6238 105.8874 -13.1674 -134.1851 160.8053 -25.732 160.3923 -19.1415 21.3674 -160.1775 -156.7815 21.6736 49.1855 -128.928 -132.5784 49.3081 -179.4702 6.6718 1.9309 -171.927 179.3132 2.0984 -2.0918 -179.3067 4.8151 -178.0293 -177.0451 0.1105 177.9213 -1.0126 -0.3336 -179.2675 -105.127 74.432 13.8602 -166.5808 135.5117 -44.9293 -178.5217 1.2316 -1.3293 178.4239 177.598 -1.8371 0.3169 -179.1182 0.1268 -179.5532 179.0369 -0.6432 -0.5294 179.7471 178.8996 -0.8239 0.3139 -179.9656 -180.0077</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-1.306657"
                                 y3="4.513139"
                                 z3="0.631281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.996301"
                                 y3="-0.896829"
                                 z3="-2.505679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-2.988646"
                                 y3="1.83663"
                                 z3="0.468996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.044609"
                                 y3="-3.098089"
                                 z3="0.615867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.202077"
                                 y3="-1.877201"
                                 z3="-0.568476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.001064"
                                 y3="-0.805894"
                                 z3="0.323862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.113698"
                                 y3="-0.616927"
                                 z3="-0.135454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.795988"
                                 y3="0.402756"
                                 z3="0.102101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.567618"
                                 y3="-0.403982"
                                 z3="0.114649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.525322"
                                 y3="-2.274859"
                                 z3="-1.063953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.228843"
                                 y3="0.235562"
                                 z3="0.243375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.399776"
                                 y3="1.801835"
                                 z3="0.248175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.516505"
                                 y3="-0.501481"
                                 z3="-0.913103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.006896"
                                 y3="-0.085516"
                                 z3="1.410385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.588357"
                                 y3="-2.127299"
                                 z3="0.069975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.424104"
                                 y3="2.65634"
                                 z3="0.429695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.875701"
                                 y3="-0.285737"
                                 z3="-0.678872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.365358"
                                 y3="0.124546"
                                 z3="1.658166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.296513"
                                 y3="0.027183"
                                 z3="0.617487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.510932"
                                 y3="-2.605702"
                                 z3="-0.567184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.501218"
                                 y3="-3.333341"
                                 z3="-1.407252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.826046"
                                 y3="-1.661003"
                                 z3="-1.94561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.645801"
                                 y3="2.088618"
                                 z3="0.187943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.277353"
                                 y3="0.001802"
                                 z3="2.220739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.595563"
                                 y3="-0.358245"
                                 z3="-1.495866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.700273"
                                 y3="0.369964"
                                 z3="2.667247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.356395"
                                 y3="0.19763"
                                 z3="0.815805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 8 Br 1 Cl 1 N 2 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">347.5738999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8BrClN2OS/c14-10-5-8-12(7-3-1-2-4-9(7)15)16-6-11(18)17-13(8)19-10/h1-5,16H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,17,12,10,9,8,13,16,15,7,11,1,2,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.1/rA:27BrClSO1NN2C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s7;s7;s5;s3s6s8;s8;s2s9;s9;s4s6s10;s1s3s12;s13;s14;s17s18;s5;s10;s10;s12;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2880652 0.1867224 0.1302554</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                            delimiter="|"
                            dictRef="x:label"
                            size="223">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="223">1.21376 0.80382 1.38037 0.92572 1.36110 0.50707 0.14810 0.52999 0.02580 0.01105 0.01662 0.74382 1.22404 0.97461 1.00924 1.08956 0.92306 1.80212 1.80110 1.78577 0.22677 0.22746 0.22811 0.92200 0.90224 0.71408 0.90097 0.92923 0.57377 0.74108 1.22728 0.97862 1.00601 1.09682 0.82845 1.79710 1.79093 1.80807 0.21016 0.21139 0.20895 0.69587 0.61123 0.82805 0.45999 0.27814 0.84497 1.13245 0.85922 0.97723 0.82459 1.10256 1.16866 1.13725 0.34101 0.25673 0.34536 1.15914 0.83113 0.82374 0.73338 0.98713 0.99055 1.13010 0.17010 0.13281 0.39904 1.15956 0.83049 0.86926 0.71666 1.11417 0.92505 0.94649 0.25953 -0.17163 0.28558 1.17434 0.81382 0.76223 0.33058 0.92964 0.85191 0.79758 -0.09698 -0.02286 0.15807 1.17421 0.81393 0.74383 0.38422 0.88246 0.90754 0.87131 -0.23471 -0.11139 0.24445 1.17427 0.81379 0.74719 0.41613 0.89369 0.82403 0.91798 -0.14192 0.24187 -0.23280 1.17430 0.81420 0.73346 0.68371 0.78061 0.96061 0.90496 0.06896 0.25714 0.15427 1.17435 0.81385 0.74854 0.67863 0.90837 0.88236 0.80083 0.22269 0.02838 0.24743 1.17429 0.81396 0.74879 0.48057 0.94761 0.88379 0.81826 0.04265 -0.03686 0.20112 1.17435 0.81376 0.74354 0.70477 0.95519 0.83601 0.81193 0.10088 0.25542 -0.01302 1.17438 0.81393 0.75575 0.54435 0.94289 0.75448 0.92168 0.09603 0.21493 0.14089 1.17450 0.81405 0.78983 0.30950 0.79821 0.87113 0.83839 0.18575 0.08234 0.14391 1.17434 0.81404 0.72879 0.86128 0.89509 0.82277 0.88585 0.16059 -0.03779 0.32427 1.17435 0.81403 0.75298 0.51446 0.91115 0.77948 0.93943 0.04838 0.21095 0.08511 1.17437 0.81413 0.75530 0.51745 0.91743 0.76690 0.94038 -0.02070 0.23315 0.13219 1.17440 0.81412 0.75805 0.53187 0.95023 0.75423 0.90922 0.13200 0.22262 -0.03120 0.49225 0.17211 0.50536 0.24409 0.50558 0.23494 0.51216 0.20812 0.51269 0.20958 0.51218 0.22483 0.51574 0.23801 0.51560 0.23925</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">8.2269 -0.1684 -1.3816</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.3438</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-137.6897 -138.3333 -129.7924</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.8822 10.9784 8.4189</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.4179 -3.0615 5.4794 -7.8822 10.9784 8.4189</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">206.7414 -101.5640 14.8486 53.6782 0.2198 -14.2215 27.5589 -44.0930 -22.5697 -14.6990</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4352.0001 -3462.7256 -984.0025 215.4885 290.6600 178.4073 -227.9646 246.8653 -315.5212 -1522.3908 -888.9141 -772.4610 -38.0274 113.6633 121.3238</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-1.511235"
                                 y3="4.559166"
                                 z3="0.695985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.183711"
                                 y3="-1.280816"
                                 z3="-2.567483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-3.105142"
                                 y3="1.745652"
                                 z3="0.739533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.011456"
                                 y3="-3.322656"
                                 z3="0.432554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.246486"
                                 y3="-1.820566"
                                 z3="-0.631523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.912105"
                                 y3="-0.972508"
                                 z3="0.565376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.137914"
                                 y3="-0.594587"
                                 z3="-0.157094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.810131"
                                 y3="0.417675"
                                 z3="0.141837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.598627"
                                 y3="-0.392012"
                                 z3="0.067478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.573596"
                                 y3="-2.120984"
                                 z3="-1.169455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.222131"
                                 y3="0.141025"
                                 z3="0.413377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.472381"
                                 y3="1.834268"
                                 z3="0.24202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.609728"
                                 y3="-0.703028"
                                 z3="-0.882509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.029631"
                                 y3="0.111192"
                                 z3="1.329415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.581693"
                                 y3="-2.208119"
                                 z3="0.029764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.541685"
                                 y3="2.640565"
                                 z3="0.524806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.979384"
                                 y3="-0.529873"
                                 z3="-0.604364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.394457"
                                 y3="0.286566"
                                 z3="1.627174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.373349"
                                 y3="-0.037639"
                                 z3="0.65959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.438953"
                                 y3="-2.579072"
                                 z3="-0.612585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.543246"
                                 y3="-3.087958"
                                 z3="-1.691704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.876342"
                                 y3="-1.315056"
                                 z3="-1.8634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.534211"
                                 y3="2.214143"
                                 z3="0.059325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.265995"
                                 y3="0.344912"
                                 z3="2.078518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.723244"
                                 y3="-0.768256"
                                 z3="-1.369642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.692816"
                                 y3="0.668235"
                                 z3="2.608357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.437808"
                                 y3="0.09363"
                                 z3="0.87895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 8 Br 1 Cl 1 N 2 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">347.5738999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8BrClN2OS/c14-10-5-8-12(7-3-1-2-4-9(7)15)16-6-11(18)17-13(8)19-10/h1-5,16H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,17,12,10,9,8,13,16,15,7,11,1,2,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.1/rA:27BrClSO1NN2C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s7;s7;s5;s3s6s8;s8;s2s9;s9;s4s6s10;s1s3s12;s13;s14;s17s18;s5;s10;s10;s12;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 7.642528 0.000000 3.233929 6.933096 0.000000 8.027651 6.337119 5.078460 0.000000 6.637985 3.153589 4.771752 3.321685 0.000000 5.707794 5.989757 2.730566 2.355994 3.042581 0.000000 5.478011 3.235145 4.098545 4.208156 1.369624 3.157120 0.000000 4.236812 4.380453 2.718058 4.349761 2.434236 2.555444 1.418740 0.000000 5.880513 2.841709 5.210251 5.474926 2.435942 4.575105 1.491695 2.542290 0.000000 6.936004 4.096062 4.576105 2.465337 1.463162 2.473912 2.506797 2.957559 3.818685 0.000000 4.483883 5.506232 1.860353 3.552533 2.973690 1.318759 2.537001 1.464245 3.873237 2.835955 0.000000 2.951333 4.965065 2.680821 5.751267 3.764561 3.732936 2.535960 1.459742 3.045630 4.341539 2.440914 0.000000 6.867654 1.831520 6.425480 6.339523 3.077311 5.714861 2.578343 3.741750 1.421806 4.426414 5.073323 4.147509 0.000000 5.720440 4.140922 5.420822 6.165081 3.571789 5.116534 2.507275 3.093302 1.425294 4.920387 4.349424 3.226683 2.427359 0.000000 6.883739 5.505875 4.050935 1.260607 2.457782 1.386645 3.167754 3.169509 4.557932 1.569069 2.407264 4.564553 5.481642 5.322838 0.000000 1.926462 6.230413 1.814215 6.142373 4.787101 3.864453 3.708403 2.371303 4.389446 5.054096 2.592899 1.368756 5.513110 4.449654 4.983615 0.000000 7.598429 2.764451 7.561387 7.599123 4.418665 7.004059 3.867962 4.939039 2.477575 5.804012 6.320180 5.111139 1.408298 2.819929 6.801938 6.465980 0.000000 6.571761 4.638722 6.720240 7.449116 4.774745 6.518084 3.816428 4.461163 2.473485 6.188618 5.748091 4.389359 2.809556 1.407895 6.670049 5.578712 2.447136 0.000000 7.467280 4.093165 7.688586 8.085680 5.117487 7.345795 4.349261 5.229134 2.859241 6.561394 6.602492 5.211478 2.435399 2.442096 7.313021 6.494504 1.412473 1.414058 0.000000 7.514654 2.924256 5.752571 3.681107 1.022505 3.898491 2.058222 3.333145 2.567209 2.137827 3.941179 4.586769 2.881782 3.679557 3.110389 5.697473 4.090713 4.686514 4.853533 0.000000 8.011279 4.233552 5.631538 2.592912 2.100442 3.382797 3.376126 4.023530 4.498246 1.099411 3.913896 5.395772 4.856942 5.668084 2.194526 6.142385 6.182682 6.839831 7.059684 2.313564 0.000000 6.417962 4.120793 4.201564 3.254280 2.104636 2.662535 2.736381 2.856595 4.081141 1.105773 2.724602 4.040067 4.632662 5.242602 2.208880 4.632760 6.040795 6.521551 6.859731 2.919394 1.812074 0.000000 3.176211 4.672869 3.731897 6.585377 4.167210 4.721009 2.844794 2.245297 2.815154 4.974543 3.467072 1.091288 3.701987 2.876076 5.409818 2.169759 4.454135 3.788761 4.491083 4.841017 5.957702 4.686458 0.000000 5.233005 5.007047 4.781401 5.869995 3.784339 4.634838 2.674545 2.840128 2.167484 4.969231 3.870567 2.934767 3.416355 1.094953 5.051739 3.945518 3.914790 2.176572 3.437347 4.059030 5.821599 5.307400 2.847222 0.000000 8.456771 2.854255 8.488344 8.342569 5.133263 7.879377 4.746123 5.857409 3.459784 6.443613 7.228014 6.030349 2.169909 3.913296 7.575860 7.379589 1.093529 3.443724 2.184950 4.712467 6.689817 6.640582 5.337101 5.008146 0.000000 6.773378 5.732845 7.132009 8.099913 5.675302 7.105687 4.677581 5.140333 3.459164 7.055969 6.331072 4.930319 3.903791 2.170754 7.368312 5.969193 3.440808 1.094262 2.181532 5.613118 7.746991 7.412528 4.343291 2.504940 4.353133 0.000000 8.262184 4.935194 8.702333 9.124710 6.185213 8.423540 5.443886 6.299609 3.953940 7.632841 7.674220 6.194016 3.425702 3.437862 8.386391 7.438119 2.171630 2.184570 1.094725 5.861447 8.091099 7.937359 5.404962 4.348118 2.511894 2.523097 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2885237 0.1715556 0.1221186</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= 217 217 217 217 217 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 9453 NPrTT= 47071 LenC2= 8433 LenP2D= 27163.</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= 223 RedAO= T EigKep= 7.43D-04 NBF= 223</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223</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= 216 216 216 216 216 MxSgAt= 27 MxSgA2= 27.</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">-1554.94073777469</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1554.90829433431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.032443440379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1553.85343375512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.054860579187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.03132162834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.177887873221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.22821900662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.196897378283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.25671618841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028497181790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.30186718176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045150993352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.30407698219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002209800427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.30439972030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000322738109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.30450297039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103250087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.30451591585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012945461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.30451828123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002365379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.30452117180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002890568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.30452315452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001982724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.30452366728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000512762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.30452372182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.30452372444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.30452372468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.30452372467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.30452372468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1555.30452372</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.541844088436e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.802445973282e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.132549256036e+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=317702843.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      170467 IEndB=      170467 NGot=   402653184 MDV=    90569942</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    90569942 LenY=    90519772</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=  24976 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">3.23670520e+00 -6.62475784e-02 -5.43573202e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">35 17 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000613177 0.021184680 0.002307896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010036041 -0.008759889 -0.048362592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037032725 0.015579283 0.003241130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030900863 -0.067581255 0.039087346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013705005 -0.002902131 -0.000284272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007992877 -0.024650561 0.004335356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016083330 -0.016376589 -0.000089803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002326542 0.013407678 0.002075504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010795307 0.001451723 0.000791791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001581898 -0.001223368 -0.015205994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008355072 -0.002694357 -0.004669511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022261032 -0.015479005 -0.002400647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009935193 0.003075218 0.024910712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003895197 0.002513220 0.007514739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022245699 0.065458133 -0.036556473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002021089 -0.000482437 -0.000864391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008020466 0.000056906 -0.004311487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003360893 0.002713239 0.012731635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011228984 0.001829562 0.001903068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003588700 0.001741710 0.003029030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002030400 0.006138953 0.005811335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003541824 0.001226029 0.005215256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002647586 0.003668895 -0.000342215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001178724 -0.000354358 -0.000307457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000552311 -0.000253508 -0.001808518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000715846 0.000399284 0.002216398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002243577 0.000312943 0.000032163</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067581255</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016460088</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">-1555.32485076735</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.32488873728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037969938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.32488633063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002406652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.32488928468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002954051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.32488930813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.32488933300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.32488933441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.32488933455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.32488933463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.32488933459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000039</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">-1555.32488933</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.540818416650e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.743863820897e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.103793341229e+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=317702843.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      170467 IEndB=      170467 NGot=   402653184 MDV=    90569942</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    90569942 LenY=    90519772</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=  24976 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="223">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223</array>
                     <array dataType="xsd:string" dictRef="x:label" size="223">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 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 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="223">-100.735458 -88.124572 -18.743466 -14.082494 -14.006078 -10.006719 -10.006709 -10.004960 -9.998607 -9.985577 -9.972272 -9.965364 -9.953973 -9.952923 -9.952403 -9.950819 -9.947180 -9.933296 -9.214417 -7.725651 -7.040234 -7.026566 -7.025936 -5.748139 -5.743501 -5.736063 -0.952655 -0.920355 -0.866490 -0.844631 -0.815698 -0.794633 -0.770972 -0.747266 -0.709726 -0.703012 -0.693233 -0.655766 -0.625364 -0.593553 -0.583571 -0.555691 -0.534743 -0.513832 -0.501733 -0.484316 -0.468508 -0.455474 -0.446686 -0.429247 -0.420118 -0.417650 -0.408019 -0.399212 -0.389364 -0.383144 -0.370053 -0.361163 -0.360297 -0.352921 -0.340929 -0.331619 -0.325583 -0.320394 -0.302956 -0.296114 -0.272439 -0.271049 -0.261620 -0.256366 -0.243666 -0.227384 -0.202680 -0.190610 -0.121427 -0.082844 -0.075978 -0.063619 -0.058695 -0.049550 -0.028092 -0.020223 0.022338 0.037289 0.040019 0.047015 0.049444 0.059072 0.066994 0.083774 0.093277 0.103858 0.111285 0.119693 0.125130 0.127712 0.134256 0.153024 0.154547 0.164241 0.178309 0.184168 0.195861 0.212716 0.214861 0.221711 0.233190 0.241789 0.256319 0.263960 0.270514 0.279668 0.292551 0.298245 0.301082 0.309697 0.313144 0.319647 0.324606 0.333201 0.339659 0.344139 0.347051 0.353493 0.359250 0.365536 0.368966 0.376438 0.379872 0.385797 0.394289 0.397042 0.406506 0.413987 0.426628 0.436054 0.447995 0.452755 0.457520 0.470196 0.484152 0.492280 0.499618 0.508538 0.510293 0.514493 0.521880 0.529012 0.555672 0.570345 0.580934 0.582684 0.594127 0.605477 0.624783 0.629201 0.652190 0.654945 0.662923 0.679350 0.709935 0.713755 0.719099 0.737601 0.751784 0.774935 0.802726 0.823934 0.832181 0.852377 0.855705 0.884435 0.901397 0.909894 0.928061 0.937704 0.949815 0.954644 0.982647 1.001118 1.009046 1.076164 1.087787 1.106438 1.119227 1.134759 1.141093 1.166332 1.196807 1.231625 1.279294 1.325765 1.428793 1.443755 1.469473 1.656357 5.091402 5.110660 5.229951 5.855404 5.882017 5.905759 7.382399 7.848067 8.820418 22.240407 22.418052 22.435671 22.474113 22.520516 22.536358 22.548435 22.602516 22.627528 22.640173 22.675235 22.723530 22.735381 31.459718 31.542096 41.539992 191.721966 217.726991</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="223">137.016835 121.095795 29.117359 22.045341 22.044086 15.957203 15.955473 15.954927 15.955457 15.956752 15.953514 15.956624 15.954368 15.955914 15.954165 15.953765 15.955504 15.953630 21.398230 18.392676 20.479207 20.497396 20.497781 17.454082 17.460046 17.472059 2.409793 1.998197 2.012911 1.866999 1.548973 2.283565 1.152271 1.452482 1.801966 2.001894 1.784904 1.696365 1.890615 1.552493 1.578812 1.709243 1.464723 1.463047 1.548529 1.369538 1.326104 1.408534 1.499988 1.333469 1.572664 1.538205 1.372495 1.338784 1.352914 1.285774 1.216328 1.944456 1.583823 1.579007 1.535043 1.602950 1.905057 1.703442 1.568005 1.987577 1.280434 0.830221 1.335321 1.649370 1.646538 2.132519 2.096236 1.808437 1.735071 1.481407 1.756741 1.659271 1.840584 2.535179 2.015894 1.913470 1.647824 1.338990 1.449519 0.507504 0.317075 1.493389 1.713746 1.415481 1.319464 1.168497 1.253637 1.728448 1.344814 1.407631 1.237872 1.262550 1.423577 1.193185 1.571564 1.699704 1.307940 1.694497 1.386221 1.451373 1.303471 1.862470 1.409907 1.687556 1.741774 1.510483 1.651559 1.864696 1.388551 1.975147 1.554279 1.580300 2.078788 1.601245 2.179794 1.574623 1.741969 1.509315 1.889316 1.995556 1.644881 1.951055 1.836572 1.804446 1.906724 1.931970 1.968071 1.882116 2.147061 2.038779 1.228589 1.912646 2.164784 2.520887 2.155962 2.223870 2.238151 2.386487 2.610660 2.741380 2.478496 2.336097 2.211021 2.508679 2.588529 2.691128 2.308209 2.321331 2.823822 2.303093 2.388607 2.581617 2.661349 2.638538 2.445900 2.632151 2.607267 2.231155 2.392469 2.316763 2.539812 2.659138 2.704419 2.759034 2.870465 2.889908 2.536299 2.828762 2.864393 2.888694 2.916818 2.745713 3.068281 3.058818 2.972646 3.106277 2.761236 2.756308 2.905136 3.146279 2.870458 3.063424 3.116947 2.847915 2.908454 2.838582 3.872436 3.052861 3.974112 5.130052 13.836266 13.879090 13.859620 16.516402 16.578190 16.512128 25.617541 7.645712 34.859172 57.406125 57.398088 57.407336 57.403829 57.408124 57.403655 57.388178 57.403836 57.395170 57.403198 57.402931 57.385623 57.381535 80.071855 80.069049 105.845742 495.313661 561.975105</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.540818416650D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2866.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-22T01:33:52.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Br Cl S O N N C C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.076592 0.022063 0.376897 -0.145047 -0.357111 0.064837 0.301668 0.324153 0.345770 -0.532214 -0.505431 -0.074189 -0.382828 -0.359325 -0.007609 -0.629244 -0.230335 -0.230600 -0.215548 0.335636 0.250547 0.259484 0.279723 0.277731 0.262983 0.246253 0.245142</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="69">-10.00672 -10.00671 -10.00496 -9.99861 -9.98558 -9.97227 -9.96536 -9.95397 -9.95292 -9.95240 -9.95082 -9.94718 -9.93330 -9.21442 -7.72565 -7.04023 -7.02657 -7.02594 -5.74814 -5.74350 -5.73606 -0.95265 -0.92035 -0.86649 -0.84463 -0.81570 -0.79463 -0.77097 -0.74727 -0.70973 -0.70301 -0.69323 -0.65577 -0.62536 -0.59355 -0.58357 -0.55569 -0.53474 -0.51383 -0.50173 -0.48432 -0.46851 -0.45547 -0.44669 -0.42925 -0.42012 -0.41765 -0.40802 -0.39921 -0.38936 -0.38314 -0.37005 -0.36116 -0.36030 -0.35292 -0.34093 -0.33162 -0.32558 -0.32039 -0.30296 -0.29611 -0.27244 -0.27105 -0.26162 -0.25637 -0.24367 -0.22738 -0.20268 -0.19061</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="223">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="223">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="223">1.21557 0.79532 1.37983 0.91115 1.36209 0.52029 0.15540 0.53872 0.02506 0.00990 0.01756 0.74384 1.22400 0.97491 1.00977 1.09042 0.92956 1.80263 1.80033 1.78436 0.22712 0.22785 0.22885 0.92375 0.88842 0.68808 0.93894 0.93458 0.61706 0.74112 1.22722 0.97940 1.00573 1.10146 0.84702 1.79609 1.78994 1.80779 0.21061 0.21181 0.20923 0.67777 0.59407 0.82073 0.48929 0.30850 0.84999 1.13255 0.85915 0.97934 0.85160 1.07082 1.09874 1.19587 0.35937 0.25438 0.39721 1.15916 0.83111 0.82658 0.73549 0.99497 0.99470 1.11185 0.17334 0.13816 0.38621 1.15954 0.83053 0.86817 0.70853 1.10337 0.92523 0.95833 0.27047 -0.19237 0.28170 1.17437 0.81385 0.76264 0.33752 0.92019 0.84502 0.79892 -0.10096 -0.02337 0.16169 1.17426 0.81396 0.74272 0.41217 0.87431 0.90120 0.86017 -0.23140 -0.11423 0.23643 1.17431 0.81385 0.74735 0.44835 0.89097 0.82698 0.89923 -0.14667 0.20609 -0.23333 1.17430 0.81419 0.73658 0.68362 0.77434 0.98231 0.89325 0.06314 0.27938 0.13574 1.17445 0.81390 0.74276 0.72811 0.88131 0.86328 0.79186 0.19718 0.05455 0.24545 1.17432 0.81401 0.74900 0.49654 0.93463 0.88290 0.81730 0.04119 -0.01939 0.20771 1.17450 0.81377 0.73883 0.76415 0.94432 0.81749 0.76337 0.09621 0.24341 -0.00204 1.17441 0.81395 0.75671 0.56059 0.94424 0.76081 0.89724 0.09847 0.21231 0.13105 1.17456 0.81409 0.78923 0.31465 0.77845 0.85786 0.84243 0.18877 0.05760 0.18833 1.17449 0.81405 0.73087 0.86387 0.87627 0.78511 0.86935 0.15240 0.00630 0.31497 1.17438 0.81405 0.75448 0.52839 0.91003 0.78536 0.91998 0.04792 0.20493 0.08781 1.17440 0.81415 0.75561 0.52848 0.91219 0.77607 0.92191 -0.02027 0.22650 0.14149 1.17444 0.81413 0.75889 0.54247 0.94990 0.76020 0.88642 0.12913 0.20585 -0.00298 0.49052 0.17254 0.50976 0.23044 0.50811 0.22288 0.50864 0.21027 0.51148 0.20853 0.51017 0.22491 0.51347 0.23956 0.51345 0.23980</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Br Cl S O N N C C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.069116 -0.034459 0.332223 -0.199041 -0.351570 0.086502 0.310126 0.330419 0.372875 -0.536852 -0.492836 -0.098218 -0.353994 -0.349778 -0.005976 -0.587679 -0.227342 -0.230522 -0.218460 0.336933 0.259797 0.269013 0.281091 0.279989 0.264918 0.246971 0.246756</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">3.34788403e+00 3.73430961e-01 -5.35869471e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">8.5095 0.9492 -1.3620</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.6699</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-135.5293 -143.4773 -131.1052</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.3886 12.4420 8.3906</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.1747 -6.7734 5.5987 -10.3886 12.4420 8.3906</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">215.7686 -59.2252 0.6249 68.0971 11.9061 -14.1685 27.0530 -35.9450 -24.9048 -11.6562</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4492.5782 -3684.7410 -1055.0785 251.2796 374.4668 205.9630 -336.0393 324.1508 -406.3220 -1620.6774 -948.5420 -799.6354 -63.9050 132.9815 158.0191</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">-1555.3248893</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.072E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.345E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.8733286,-5.0358505,4.1625219,-7.7236344,9.250331,6.2382151</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H8Br1Cl1N2O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.347884 0.373431 -0.5358695</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-1.511235"
                        y3="4.55916581"
                        z3="0.69598537">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000011956 0.000048144 -0.000001342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000008119 0.000015538 0.000042219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000083008 -0.000003412 -0.000035081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000049066 -0.000174874 0.000054492</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000077540 -0.000068582 0.000013275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000128298 -0.000097032 0.000065834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000067368 -0.000007801 -0.000074055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000063069 0.000046643 -0.000006469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000022613 -0.000011558 0.000042538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000057142 0.000014038 -0.000129697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000128627 0.000089116 -0.000018718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000060049 -0.000056954 -0.000031119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000054970 -0.000040943 -0.000114141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000015914 0.000024090 -0.000002280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000046123 0.000166646 -0.000009867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000029207 -0.000025182 0.000045077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000031084 0.000040547 0.000083338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002694 0.000014992 0.000036682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000011687 -0.000023006 -0.000027728</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000023045 0.000010313 0.000023407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003967 -0.000000338 0.000025144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000016407 0.000003065 0.000032668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000011235 0.000018583 0.000015035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000027220 0.000017461 -0.000012169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001005 -0.000005846 -0.000012223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006852 0.000003608 0.000001955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003170 0.000002744 -0.000006774</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.18371059"
                        y3="-1.28081589"
                        z3="-2.56748257"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-3.10514179"
                        y3="1.74565205"
                        z3="0.73953302"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.01145553"
                        y3="-3.32265604"
                        z3="0.43255351"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.2464858"
                        y3="-1.82056609"
                        z3="-0.63152321"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.91210525"
                        y3="-0.97250833"
                        z3="0.56537578"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.13791411"
                        y3="-0.59458722"
                        z3="-0.15709407"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.81013062"
                        y3="0.41767511"
                        z3="0.14183678"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.59862748"
                        y3="-0.39201208"
                        z3="0.06747813"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.57359641"
                        y3="-2.1209841"
                        z3="-1.16945466"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.22213062"
                        y3="0.14102539"
                        z3="0.41337675"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.4723808"
                        y3="1.83426839"
                        z3="0.24201981"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.60972833"
                        y3="-0.70302774"
                        z3="-0.88250916"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.02963111"
                        y3="0.11119189"
                        z3="1.32941473"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.58169325"
                        y3="-2.20811851"
                        z3="0.02976414"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.54168493"
                        y3="2.64056536"
                        z3="0.5248057"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.9793837"
                        y3="-0.52987294"
                        z3="-0.60436396"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.39445742"
                        y3="0.28656616"
                        z3="1.62717425"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.37334926"
                        y3="-0.03763947"
                        z3="0.65958956"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.43895272"
                        y3="-2.57907206"
                        z3="-0.61258515"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.54324646"
                        y3="-3.08795798"
                        z3="-1.69170447"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.87634213"
                        y3="-1.31505619"
                        z3="-1.8633996"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.53421105"
                        y3="2.21414283"
                        z3="0.05932546"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.26599523"
                        y3="0.34491224"
                        z3="2.07851845"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.72324428"
                        y3="-0.76825589"
                        z3="-1.36964213"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.69281573"
                        y3="0.66823548"
                        z3="2.60835696"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.43780757"
                        y3="0.09362982"
                        z3="0.8789496"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">347.5738999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H8BrClN2OS/c14-10-5-8-12(7-3-1-2-4-9(7)15)16-6-11(18)17-13(8)19-10/h1-5,16H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,17,12,10,9,8,13,16,15,7,11,1,2,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.1/rA:27BrClSO1NN2C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s7;s7;s5;s3s6s8;s8;s2s9;s9;s4s6s10;s1s3s12;s13;s14;s17s18;s5;s10;s10;s12;s14;s17;s18;s19;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000193800</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H8BrClN2OS)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-1.51124"
                        y3="4.55917"
                        z3="0.69599"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.18371"
                        y3="-1.28082"
                        z3="-2.56748"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-3.10514"
                        y3="1.74565"
                        z3="0.73953"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.01146"
                        y3="-3.32266"
                        z3="0.43255"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.24649"
                        y3="-1.82057"
                        z3="-0.63152"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-2.91211"
                        y3="-0.97251"
                        z3="0.56538"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.13791"
                        y3="-0.59459"
                        z3="-0.15709"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.81013"
                        y3="0.41768"
                        z3="0.14184"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.59863"
                        y3="-0.39201"
                        z3="0.06748"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.5736"
                        y3="-2.12098"
                        z3="-1.16946"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.22213"
                        y3="0.14103"
                        z3="0.41338"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.47238"
                        y3="1.83427"
                        z3="0.24202"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.60973"
                        y3="-0.70303"
                        z3="-0.88251"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.02963"
                        y3="0.11119"
                        z3="1.32942"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.58169"
                        y3="-2.20812"
                        z3="0.02976"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.54169"
                        y3="2.64057"
                        z3="0.52481"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.97938"
                        y3="-0.52987"
                        z3="-0.60436"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.39446"
                        y3="0.28657"
                        z3="1.62717"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.37335"
                        y3="-0.03764"
                        z3="0.65959"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.43895"
                        y3="-2.57907"
                        z3="-0.61259"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.54325"
                        y3="-3.08796"
                        z3="-1.6917"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.87634"
                        y3="-1.31506"
                        z3="-1.8634"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.53421"
                        y3="2.21414"
                        z3="0.05933"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.2660"
                        y3="0.34491"
                        z3="2.07852"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.72324"
                        y3="-0.76826"
                        z3="-1.36964"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.69282"
                        y3="0.66824"
                        z3="2.60836"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.43781"
                        y3="0.09363"
                        z3="0.87895"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
               </bondArray>
               <formula concise="C 13 H 8 Br 1 Cl 1 N 2 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">347.5738999999998</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/C13H8BrClN2OS/c14-10-5-8-12(7-3-1-2-4-9(7)15)16-6-11(18)17-13(8)19-10/h1-5,16H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,17,12,10,9,8,13,16,15,7,11,1,2,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.1/rA:27BrClSO1NN2C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s7;s7;s5;s3s6s8;s8;s2s9;s9;s4s6s10;s1s3s12;s13;s14;s17s18;s5;s10;s10;s12;s14;s17;s18;s19;/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-27158.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=000193800-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000193800</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">79 35 32 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">78.9183361 34.9688527 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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">0.000253 0.000077 0.052965 0.018739</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">-9.705809e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1543.9271436845</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">223</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">507</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">223</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-1.511235"
                                 y3="4.559166"
                                 z3="0.695985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.183711"
                                 y3="-1.280816"
                                 z3="-2.567483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-3.105142"
                                 y3="1.745652"
                                 z3="0.739533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.011456"
                                 y3="-3.322656"
                                 z3="0.432554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.246486"
                                 y3="-1.820566"
                                 z3="-0.631523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.912105"
                                 y3="-0.972508"
                                 z3="0.565376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.137914"
                                 y3="-0.594587"
                                 z3="-0.157094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.810131"
                                 y3="0.417675"
                                 z3="0.141837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.598627"
                                 y3="-0.392012"
                                 z3="0.067478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.573596"
                                 y3="-2.120984"
                                 z3="-1.169455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.222131"
                                 y3="0.141025"
                                 z3="0.413377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.472381"
                                 y3="1.834268"
                                 z3="0.24202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.609728"
                                 y3="-0.703028"
                                 z3="-0.882509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.029631"
                                 y3="0.111192"
                                 z3="1.329415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.581693"
                                 y3="-2.208119"
                                 z3="0.029764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.541685"
                                 y3="2.640565"
                                 z3="0.524806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.979384"
                                 y3="-0.529873"
                                 z3="-0.604364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.394457"
                                 y3="0.286566"
                                 z3="1.627174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.373349"
                                 y3="-0.037639"
                                 z3="0.65959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.438953"
                                 y3="-2.579072"
                                 z3="-0.612585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.543246"
                                 y3="-3.087958"
                                 z3="-1.691704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.876342"
                                 y3="-1.315056"
                                 z3="-1.8634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.534211"
                                 y3="2.214143"
                                 z3="0.059325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.265995"
                                 y3="0.344912"
                                 z3="2.078518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.723244"
                                 y3="-0.768256"
                                 z3="-1.369642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.692816"
                                 y3="0.668235"
                                 z3="2.608357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.437808"
                                 y3="0.09363"
                                 z3="0.87895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 8 Br 1 Cl 1 N 2 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">347.5738999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8BrClN2OS/c14-10-5-8-12(7-3-1-2-4-9(7)15)16-6-11(18)17-13(8)19-10/h1-5,16H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,17,12,10,9,8,13,16,15,7,11,1,2,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.1/rA:27BrClSO1NN2C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s7;s7;s5;s3s6s8;s8;s2s9;s9;s4s6s10;s1s3s12;s13;s14;s17s18;s5;s10;s10;s12;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 7.642528 0.000000 3.233929 6.933097 0.000000 8.027651 6.337120 5.078460 0.000000 6.637985 3.153590 4.771752 3.321685 0.000000 5.707794 5.989758 2.730565 2.355994 3.042580 0.000000 5.478011 3.235146 4.098545 4.208156 1.369624 3.157119 0.000000 4.236812 4.380454 2.718058 4.349761 2.434236 2.555443 1.418740 0.000000 5.880512 2.841710 5.210250 5.474926 2.435941 4.575105 1.491694 2.542290 0.000000 6.936005 4.096062 4.576106 2.465338 1.463162 2.473912 2.506797 2.957559 3.818684 0.000000 4.483883 5.506233 1.860353 3.552533 2.973689 1.318758 2.537001 1.464245 3.873237 2.835955 0.000000 2.951334 4.965066 2.680821 5.751267 3.764561 3.732935 2.535959 1.459742 3.045630 4.341538 2.440914 0.000000 6.867654 1.831520 6.425480 6.339523 3.077311 5.714860 2.578343 3.741750 1.421806 4.426414 5.073323 4.147509 0.000000 5.720440 4.140923 5.420822 6.165081 3.571789 5.116534 2.507275 3.093303 1.425294 4.920387 4.349425 3.226683 2.427360 0.000000 6.883740 5.505875 4.050935 1.260606 2.457781 1.386646 3.167754 3.169509 4.557932 1.569069 2.407264 4.564553 5.481641 5.322838 0.000000 1.926463 6.230414 1.814215 6.142373 4.787100 3.864453 3.708402 2.371303 4.389445 5.054096 2.592899 1.368756 5.513110 4.449654 4.983615 0.000000 7.598429 2.764452 7.561388 7.599124 4.418665 7.004059 3.867962 4.939040 2.477576 5.804011 6.320181 5.111139 1.408299 2.819929 6.801938 6.465981 0.000000 6.571761 4.638722 6.720240 7.449116 4.774744 6.518083 3.816427 4.461163 2.473484 6.188617 5.748091 4.389359 2.809556 1.407894 6.670048 5.578712 2.447136 0.000000 7.467280 4.093165 7.688585 8.085680 5.117487 7.345794 4.349261 5.229134 2.859241 6.561394 6.602492 5.211478 2.435400 2.442095 7.313021 6.494503 1.412474 1.414057 0.000000 7.514654 2.924256 5.752571 3.681108 1.022505 3.898491 2.058222 3.333145 2.567209 2.137827 3.941179 4.586769 2.881781 3.679557 3.110389 5.697473 4.090713 4.686513 4.853533 0.000000 8.011279 4.233552 5.631538 2.592913 2.100441 3.382797 3.376126 4.023530 4.498245 1.099411 3.913896 5.395771 4.856941 5.668084 2.194525 6.142385 6.182681 6.839830 7.059683 2.313563 0.000000 6.417962 4.120793 4.201564 3.254281 2.104636 2.662536 2.736381 2.856596 4.081141 1.105773 2.724602 4.040067 4.632661 5.242602 2.208880 4.632760 6.040796 6.521551 6.859731 2.919395 1.812074 0.000000 3.176211 4.672869 3.731897 6.585378 4.167210 4.721009 2.844794 2.245298 2.815154 4.974543 3.467073 1.091288 3.701987 2.876076 5.409818 2.169759 4.454136 3.788761 4.491082 4.841017 5.957701 4.686457 0.000000 5.233005 5.007047 4.781401 5.869995 3.784338 4.634837 2.674544 2.840128 2.167483 4.969230 3.870567 2.934767 3.416354 1.094952 5.051739 3.945518 3.914790 2.176572 3.437346 4.059029 5.821598 5.307400 2.847222 0.000000 8.456771 2.854254 8.488344 8.342569 5.133263 7.879376 4.746123 5.857409 3.459784 6.443612 7.228014 6.030349 2.169909 3.913296 7.575860 7.379589 1.093528 3.443723 2.184951 4.712466 6.689816 6.640581 5.337101 5.008145 0.000000 6.773379 5.732845 7.132010 8.099913 5.675302 7.105687 4.677581 5.140334 3.459164 7.055969 6.331073 4.930319 3.903791 2.170754 7.368312 5.969194 3.440808 1.094262 2.181531 5.613118 7.746990 7.412528 4.343292 2.504941 4.353133 0.000000 8.262184 4.935195 8.702334 9.124710 6.185214 8.423540 5.443887 6.299610 3.953941 7.632841 7.674221 6.194016 3.425703 3.437862 8.386391 7.438119 2.171630 2.184570 1.094725 5.861447 8.091099 7.937359 5.404963 4.348118 2.511895 2.523097 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H8BrClN2OS</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-3.82899"
                                 y3="-1.653799"
                                 z3="0.382773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="3.56087"
                                 y3="-0.414828"
                                 z3="1.887157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-2.820025"
                                 y3="1.371718"
                                 z3="-0.152515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.000765"
                                 y3="4.604757"
                                 z3="-1.012622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.938023"
                                 y3="1.621739"
                                 z3="0.108424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.676527"
                                 y3="2.99811"
                                 z3="-0.617544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.184276"
                                 y3="0.498955"
                                 z3="-0.108581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.233669"
                                 y3="0.538815"
                                 z3="-0.082721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.928073"
                                 y3="-0.757672"
                                 z3="-0.413223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.424019"
                                 y3="2.865511"
                                 z3="0.682597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.006576"
                                 y3="1.766641"
                                 z3="-0.280384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.069931"
                                 y3="-0.641915"
                                 z3="0.110643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.026496"
                                 y3="-1.246859"
                                 z3="0.345523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.548832"
                                 y3="-1.51129"
                                 z3="-1.562005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.559857"
                                 y3="3.590052"
                                 z3="-0.408385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.412506"
                                 y3="-0.375549"
                                 z3="0.11648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.720558"
                                 y3="-2.419706"
                                 z3="-0.009461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.233634"
                                 y3="-2.683484"
                                 z3="-1.935066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.324923"
                                 y3="-3.138304"
                                 z3="-1.159319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.928347"
                                 y3="1.5913"
                                 z3="-0.144256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.268035"
                                 y3="3.510072"
                                 z3="0.966995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.802018"
                                 y3="2.629247"
                                 z3="1.565789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.654412"
                                 y3="-1.636273"
                                 z3="0.28242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.712805"
                                 y3="-1.143606"
                                 z3="-2.165981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.550944"
                                 y3="-2.76808"
                                 z3="0.610941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.922012"
                                 y3="-3.235368"
                                 z3="-2.8271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.865996"
                                 y3="-4.047928"
                                 z3="-1.439048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 8 Br 1 Cl 1 N 2 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">347.5738999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H8BrClN2OS/c14-10-5-8-12(7-3-1-2-4-9(7)15)16-6-11(18)17-13(8)19-10/h1-5,16H,6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,17,12,10,9,8,13,16,15,7,11,1,2,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.1/rA:27BrClSO1NN2C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s7;s7;s5;s3s6s8;s8;s2s9;s9;s4s6s10;s1s3s12;s13;s14;s17s18;s5;s10;s10;s12;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2885237 0.1715555 0.1221186</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= 9453 NPrTT= 47071 LenC2= 8433 LenP2D= 27163.</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= 223 RedAO= T EigKep= 7.43D-04 NBF= 223</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223</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= 216 216 216 216 216 MxSgAt= 27 MxSgA2= 27.</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">-1554.97242392577</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1554.89431056425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.078113361521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1554.58018587945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.314124684800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1554.64378999242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063604112968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.25542483154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.611634839123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.25354219448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001882637054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.31439991955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060857725065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.32323108295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008831163396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.32476253962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001531456677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.32488359620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121056579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.32493029039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046694185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.32493711038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006819993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.32493991048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002800104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.32494151035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001599864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.32494207962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000569276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.32494213187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.32494213633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.32494213707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.32494213710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1555.32494213711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-1555.32494214</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.540818377590e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.743863880678e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.103793417266e+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=317703203.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      170827 IEndB=      170827 NGot=   402653184 MDV=    90569582</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    90569582 LenY=    90519412</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=  24976 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 402652687 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=317540823.</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= 24976 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 1.31D-14 1.19D-09 XBig12= 9.17D+02 1.64D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 1.31D-14 1.19D-09 XBig12= 2.95D+02 2.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 1.31D-14 1.19D-09 XBig12= 2.15D+00 2.72D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 1.31D-14 1.19D-09 XBig12= 4.64D-03 9.86D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 4 Test12= 1.31D-14 1.19D-09 XBig12= 1.93D-06 1.14D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.31D-14 1.19D-09 XBig12= 1.78D-10 1.24D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.31D-14 1.19D-09 XBig12= 3.45D-14 2.48D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 1.31D-14 1.19D-09 XBig12= 1.21D-16 1.21D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 425 with 84 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 219.01 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">271.298 4.229 258.032 7.097 7.452 127.686</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">573.820 21.261 549.396 33.277 -1.339 245.828</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">PT2125.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-22T01:42:53.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-100.73548 -88.12457 -18.74346 -14.08249 -14.00606 -10.00671 -10.00670 -10.00497 -9.99860 -9.98558 -9.97227 -9.96536 -9.95396 -9.95292 -9.95240 -9.95082 -9.94718 -9.93330 -9.21444 -7.72565 -7.04025 -7.02658 -7.02596 -5.74814 -5.74350 -5.73606 -0.95265 -0.92035 -0.86648 -0.84463 -0.81569 -0.79464 -0.77097 -0.74726 -0.70973 -0.70301 -0.69323 -0.65576 -0.62536 -0.59355 -0.58357 -0.55569 -0.53474 -0.51383 -0.50173 -0.48432 -0.46851 -0.45547 -0.44669 -0.42925 -0.42012 -0.41765 -0.40802 -0.39921 -0.38936 -0.38314 -0.37005 -0.36116 -0.36029 -0.35292 -0.34093 -0.33162 -0.32558 -0.32040 -0.30296 -0.29612 -0.27244 -0.27106 -0.26162 -0.25637 -0.24366 -0.22737 -0.20267 -0.19060</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.12142 -0.08284 -0.07597 -0.06362 -0.05869 -0.04955 -0.02809 -0.02022 0.02235 0.03727 0.04002 0.04701 0.04947 0.05907 0.06700 0.08379 0.09328 0.10387 0.11128 0.11970 0.12513 0.12771 0.13428 0.15307 0.15454 0.16422 0.17829 0.18416 0.19589 0.21275 0.21489 0.22172 0.23322 0.24181 0.25642 0.26391 0.27051 0.27968 0.29255 0.29826 0.30107 0.30972 0.31314 0.31962 0.32460 0.33319 0.33966 0.34414 0.34714 0.35347 0.35927 0.36552 0.36900 0.37646 0.37989 0.38583 0.39429 0.39704 0.40652 0.41399 0.42664 0.43609 0.44799 0.45279 0.45756 0.47023 0.48417 0.49229 0.49962 0.50847 0.51030 0.51449 0.52191 0.52901 0.55569 0.57035 0.58092 0.58266 0.59415 0.60549 0.62476 0.62921 0.65213 0.65496 0.66294 0.67935 0.70994 0.71372 0.71908 0.73760 0.75183 0.77488 0.80273 0.82395 0.83218 0.85239 0.85571 0.88444 0.90138 0.90991 0.92807 0.93771 0.94978 0.95465 0.98268 1.00112 1.00904 1.07618 1.08780 1.10644 1.11925 1.13473 1.14108 1.16636 1.19685 1.23168 1.27929 1.32577 1.42886 1.44376 1.46947 1.65638 5.09141 5.11068 5.23000 5.85537 5.88200 5.90578 7.38241 7.84809 8.82040 22.24041 22.41805 22.43568 22.47411 22.52052 22.53636 22.54843 22.60252 22.62753 22.64018 22.67523 22.72352 22.73539 31.45972 31.54211 41.54000 191.72197 217.72697</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">Br Cl S O N N C C C C C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">0.069165 -0.034437 0.332194 -0.199071 -0.351374 0.086501 0.309700 0.330417 0.373298 -0.536764 -0.492747 -0.098113 -0.354004 -0.349998 -0.005997 -0.587795 -0.227417 -0.230494 -0.218495 0.336914 0.259794 0.269017 0.281048 0.280019 0.264934 0.246945 0.246762</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">Br Cl S O N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.069165 -0.034437 0.332194 -0.199071 -0.014461 0.086501 0.309700 0.330417 0.373298 -0.007954 -0.492747 0.182935 -0.354004 -0.069978 -0.005997 -0.587795 0.037517 0.016451 0.028267</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">2.01350381e+00 -2.73720207e+00 2.99767297e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.71297570e+02 4.22908167e+00 2.58032144e+02 7.09730312e+00 7.45152471e+00 1.27686249e+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">-5.6162 -0.0027 -0.0014 -0.0009 2.4276 5.8883 28.3298 46.0612 58.9125</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">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>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="75">28.3022 46.0544 58.9017 61.7278 104.7168 117.4009 143.0419 162.2515 175.3983 209.1041 227.2593 265.4430 298.6067 329.1286 340.1516 358.6649 381.0755 404.6810 412.6945 459.3272 464.9768 490.5453 517.8630 573.9790 581.8149 620.1861 623.5831 630.5231 665.0926 684.6824 711.2268 734.4490 744.0678 767.6225 781.6101 839.7932 848.2692 879.0232 896.3546 963.9915 965.8569 975.7759 997.2734 1020.5632 1036.4453 1048.8606 1115.4105 1130.1575 1176.8526 1184.8514 1231.0530 1243.3438 1262.4371 1290.8889 1309.9251 1350.1895 1362.0118 1421.0290 1445.5498 1459.0906 1499.0914 1525.0240 1547.9089 1562.9480 1579.5233 1599.5498 1608.4936 3010.8922 3126.6386 3144.7853 3154.3677 3168.9439 3180.8824 3191.5990 3537.7286</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">11.3294 7.9440 11.8137 8.6608 6.5651 7.2735 7.9800 8.6049 8.2685 7.6077 8.4370 7.5151 7.2127 5.8126 7.5151 8.5386 7.7760 8.6978 7.1403 3.3638 3.2847 4.7904 4.6777 2.2755 4.8832 2.9497 4.9078 4.2443 6.2709 7.1338 5.6244 4.0375 7.2134 1.5992 3.6230 7.5198 1.4228 1.3604 6.1126 1.4274 5.3490 2.1480 1.3436 6.5676 3.0738 2.3563 3.9680 1.8518 1.0611 1.7253 1.4120 2.8486 1.5038 1.6428 2.2117 2.0964 6.3786 2.2462 1.1932 2.3102 4.5217 2.5237 6.6334 6.1882 9.3535 6.8791 9.6703 1.0637 1.1019 1.0865 1.0908 1.0952 1.1005 1.0951 1.0779</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0053 0.0099 0.0241 0.0194 0.0424 0.0591 0.0962 0.1335 0.1499 0.1960 0.2567 0.3120 0.3789 0.3710 0.5123 0.6472 0.6653 0.8392 0.7165 0.4181 0.4184 0.6792 0.7391 0.4417 0.9739 0.6684 1.1244 0.9942 1.6344 1.9704 1.6763 1.2832 2.3530 0.5552 1.3041 3.1247 0.6032 0.6193 2.8936 0.7815 2.9400 1.2050 0.7873 4.0303 1.9455 1.5273 2.9087 1.3935 0.8659 1.4271 1.2607 2.5946 1.4121 1.6129 2.2359 2.2517 6.9716 2.6724 1.4691 2.8978 5.9870 3.4582 9.3644 8.9065 13.7491 10.3700 14.7410 5.6813 6.3465 6.3306 6.3949 6.4798 6.5603 6.5723 7.9484</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">0.7286 0.5550 0.4518 3.8185 5.0355 0.1367 0.1299 1.4310 1.7726 1.3195 0.2898 2.8080 2.3226 1.6613 6.2791 0.3786 13.0860 6.9015 0.3985 14.2684 2.1169 13.7909 0.3484 22.0989 34.6563 41.0059 3.6746 15.7399 32.1836 10.7758 23.0736 5.2856 33.3128 119.9072 13.1657 2.8039 19.1966 1.7334 62.7321 0.4028 13.9589 16.8141 0.3448 42.4644 14.6341 6.2898 21.8667 4.0203 0.7794 30.9605 26.8188 41.9159 7.7179 26.4355 18.6081 7.2018 4.3322 26.9527 27.4777 30.3032 280.2730 136.3102 120.6356 10.0648 121.6893 11.7137 744.1568 19.9907 5.5994 0.2933 4.9938 4.9052 10.5941 1.3803 77.8760</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">35 17 16 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6075">-0.07 0.01 -0.08 0.34 0.17 -0.17 -0.02 -0.01 -0.08 0.02 0.00 0.13 -0.04 -0.03 0.11 0.01 -0.03 0.01 -0.02 -0.04 0.09 -0.03 -0.03 0.06 -0.02 -0.03 0.09 -0.05 -0.04 0.11 -0.01 -0.02 0.01 -0.05 -0.01 0.06 0.11 0.05 -0.03 -0.15 -0.13 0.19 0.00 -0.02 0.09 -0.05 0.00 -0.02 0.08 0.04 -0.05 -0.18 -0.14 0.18 -0.06 -0.06 0.07 -0.03 -0.02 0.12 -0.06 -0.05 0.16 -0.09 -0.05 0.08 -0.07 -0.01 0.11 -0.23 -0.19 0.27 0.18 0.11 -0.14 -0.29 -0.21 0.27 -0.08 -0.07 0.06 -0.10 0.06 0.09 0.03 -0.06 0.05 -0.01 -0.03 -0.16 0.08 -0.10 -0.02 -0.05 -0.05 0.14 0.03 -0.07 -0.12 -0.03 -0.06 0.08 -0.03 -0.06 0.01 0.02 -0.02 0.05 -0.10 -0.05 0.08 0.00 -0.06 -0.08 -0.05 -0.04 0.04 0.08 0.02 -0.01 0.05 0.02 0.01 0.01 -0.07 -0.03 -0.05 -0.01 -0.02 0.19 0.12 -0.13 0.16 0.12 -0.10 0.24 0.18 -0.18 -0.04 -0.04 0.18 -0.12 -0.05 0.15 -0.18 -0.04 0.02 -0.07 -0.03 0.12 0.01 -0.01 0.05 0.24 0.16 -0.18 0.19 0.16 -0.14 0.33 0.26 -0.27 0.11 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                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">347.5738999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H8BrClN2OS/c14-10-5-8-12(7-3-1-2-4-9(7)15)16-6-11(18)17-13(8)19-10/h1-5,16H,6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,17,12,10,9,8,13,16,15,7,11,1,2,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.2,18.1/rA:27BrClSO1NN2C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s7;s7;s5;s3s6s8;s8;s2s9;s9;s4s6s10;s1s3s12;s13;s14;s17s18;s5;s10;s10;s12;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
