<?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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000202403</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-0.76358"
                        y3="3.93296"
                        z3="-0.04832"/>
                  <atom elementType="S"
                        id="a2"
                        x3="1.98074"
                        y3="0.95827"
                        z3="-1.87589"/>
                  <atom elementType="S"
                        id="a3"
                        x3="0.64283"
                        y3="-1.72748"
                        z3="-0.1137"/>
                  <atom elementType="P"
                        id="a4"
                        x3="2.14771"
                        y3="-0.93427"
                        z3="-1.03707"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.7423"
                        y3="0.46154"
                        z3="1.9666"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.48024"
                        y3="1.37973"
                        z3="-1.99742"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.66719"
                        y3="-1.65755"
                        z3="-2.42073"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.52777"
                        y3="-0.82868"
                        z3="-0.13792"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.11252"
                        y3="1.15148"
                        z3="-0.10019"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.05086"
                        y3="1.89625"
                        z3="-0.52724"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.47642"
                        y3="-0.2860"
                        z3="1.15177"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.16463"
                        y3="0.03475"
                        z3="-0.05166"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.13771"
                        y3="0.38483"
                        z3="1.14857"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.30526"
                        y3="0.91625"
                        z3="-0.90459"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.65103"
                        y3="3.19901"
                        z3="-1.19171"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.04941"
                        y3="-1.0973"
                        z3="2.10926"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.42829"
                        y3="-0.45808"
                        z3="-0.30373"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.3451"
                        y3="-1.60194"
                        z3="1.85236"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.01802"
                        y3="-1.29014"
                        z3="0.67566"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.89329"
                        y3="-3.08892"
                        z3="-2.33339"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.43178"
                        y3="-1.14298"
                        z3="1.27484"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.75434"
                        y3="2.05049"
                        z3="0.3391"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.47523"
                        y3="3.92834"
                        z3="-1.26222"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.20401"
                        y3="3.06437"
                        z3="-2.20334"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.52255"
                        y3="-1.34834"
                        z3="3.03014"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.95663"
                        y3="-0.21894"
                        z3="-1.22743"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.81588"
                        y3="-2.24855"
                        z3="2.59435"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.01596"
                        y3="-1.69199"
                        z3="0.49533"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.97188"
                        y3="-3.63036"
                        z3="-2.08074"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.71343"
                        y3="-3.31749"
                        z3="-1.64267"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.19451"
                        y3="-3.32492"
                        z3="-3.36672"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.20389"
                        y3="-2.20321"
                        z3="1.43238"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.70524"
                        y3="-0.49438"
                        z3="1.79092"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.45199"
                        y3="-0.91386"
                        z3="1.61759"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
               </bondArray>
               <formula concise="C 12 H 13 Br 1 N 1 O 4 P 1 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">397.14046099999985</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/C12H13BrNO4PS2/c1-17-19(20,18-2)21-10(7-13)14-11(15)8-5-3-4-6-9(8)12(14)16/h3-6,10H,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,18,19,16,17,15,11,12,10,13,14,1,9,5,6,7,8,4,3,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.1,16.1,19.4,20.1/rA:34BrSS1P4O1O1OONCC3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;s2s3;;;s4;s4;;s2s9;;s11;s5s9s11;s6s9s12;s1s10;s11;s12;s16;s17s18;s7;s8;s10;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/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-1276.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=000202403.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">000202403</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">79 32 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">78.9183361 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">3 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="35">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 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 2 3 4 4 5 6 7 8 9 9 9 10 10 11 11 11 12 12 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">15 4 10 4 7 8 13 14 20 21 10 13 14 15 22 12 13 16 14 17 23 24 18 25 19 26 19 27 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.9614 2.0768 1.8877 1.9356 1.6455 1.6505 1.2039 1.1999 1.4517 1.4505 1.4459 1.4655 1.4577 1.5161 1.1266 1.4229 1.4974 1.3796 1.4977 1.3796 1.1028 1.1142 1.414 1.0902 1.414 1.0907 1.3909 1.091 1.0908 1.0982 1.0963 1.1019 1.0958 1.1022 1.1004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">4 2 2 2 3 3 7 4 4 10 10 13 2 2 2 9 9 15 12 12 13 11 11 14 5 5 9 6 6 9 1 1 1 10 10 23 11 11 18 12 12 19 16 16 19 17 17 18 7 7 7 29 29 30 8 8 8 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 4 4 4 4 4 4 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">10 3 7 8 7 8 8 20 21 13 14 14 9 15 22 15 22 22 13 16 16 14 17 17 9 11 11 9 12 12 10 23 24 23 24 24 18 25 25 19 26 26 19 27 27 18 28 28 29 30 31 30 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">101.7618 120.2395 94.951 103.2359 117.8055 114.6086 102.8408 115.5931 117.4783 122.3417 125.3443 111.8214 110.575 104.1088 108.0493 111.0926 110.2323 112.5849 109.245 121.2418 129.513 109.6824 121.1324 129.1815 122.2127 132.8887 104.569 124.0263 131.4807 104.4893 104.8477 109.1969 106.5675 113.5284 113.5724 108.7673 117.668 121.3939 120.9369 117.7546 121.3409 120.9042 121.1316 118.9046 119.9636 121.0713 118.9369 119.9915 111.6713 111.098 101.3808 112.3285 109.8479 109.9781 111.3112 111.8487 101.3566 111.4036 110.4561 110.0463</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">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 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">10 10 10 4 4 4 2 3 8 2 3 7 4 4 4 4 4 4 13 13 13 14 14 14 10 10 14 14 10 10 13 13 2 2 2 9 9 9 22 22 22 13 13 16 16 12 12 16 16 12 12 13 13 11 11 17 17 11 11 14 14 11 11 25 25 12 12 26 26 16 16 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">4 4 4 10 10 10 7 7 7 8 8 8 20 20 20 21 21 21 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 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="73">3 7 8 9 15 22 20 20 20 21 21 21 29 30 31 32 33 34 2 15 22 2 15 22 5 11 5 11 6 12 6 12 1 23 24 1 23 24 1 23 24 14 17 14 17 5 9 5 9 18 25 18 25 6 9 6 9 19 26 19 26 19 27 19 27 18 28 18 28 17 28 17 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">42.5734 168.9054 -86.6444 -49.4683 -168.855 71.2509 -178.0734 -49.9635 77.1258 123.7569 -8.8351 -137.9321 61.4041 -64.8596 178.3186 66.8338 -58.508 -175.7154 102.3587 -142.5629 -17.0516 -68.9199 46.1585 171.6699 9.2956 -176.5131 -178.3606 -4.1694 -4.0421 176.5849 -176.1102 4.5168 162.7382 -78.1545 46.7924 43.7039 162.8111 -72.2419 -80.4826 38.6247 163.5716 0.6225 179.9806 -179.5308 -0.1726 175.3726 2.0842 -4.4575 -177.7459 0.1109 179.7174 179.9234 -0.4702 177.6151 -3.0785 -1.6761 177.6303 0.1517 -179.6541 179.372 -0.4337 -0.0402 179.7796 -179.6485 0.1713 -0.0811 -179.8856 179.7256 -0.0789 0.026 179.8284 -179.7919 0.0105</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">178</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 13366 NPrTT= 65082 LenC2= 11855 LenP2D= 35893.</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= 261 RedAO= T EigKep= 5.85D-04 NBF= 261</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261</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 22 out of a maximum of 178</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="96">0.00213 0.00560 0.00739 0.00879 0.00980 0.01069 0.01105 0.01205 0.01479 0.01651 0.01727 0.01981 0.02021 0.02065 0.02075 0.02128 0.02204 0.02219 0.03367 0.03841 0.04396 0.05164 0.05565 0.06017 0.06672 0.08703 0.10033 0.10228 0.10612 0.10719 0.11307 0.13308 0.13930 0.15054 0.15639 0.15935 0.15985 0.15997 0.16000 0.16000 0.16008 0.16047 0.16086 0.16112 0.16209 0.16548 0.16710 0.17911 0.18408 0.20223 0.20867 0.21345 0.22001 0.22625 0.23556 0.24498 0.24695 0.25008 0.25176 0.25399 0.25669 0.27084 0.27936 0.31021 0.31286 0.32010 0.32382 0.32827 0.33415 0.33470 0.33485 0.33698 0.33888 0.34017 0.34095 0.34194 0.34698 0.34718 0.34735 0.34784 0.35604 0.37899 0.38203 0.38926 0.39186 0.40980 0.41086 0.42781 0.43071 0.44006 0.46003 0.47638 0.48895 0.64401 0.97563 1.04763</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.40598263D-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">0.00118110 0.00000061</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000034 0.00000019</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="168">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 R30 R31 R32 R33 R34 R35 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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="168">3.84506 4.33839 3.66482 3.90480 3.28583 3.30048 2.36968 2.36965 2.80224 2.81526 2.73537 2.70985 2.70857 2.89132 2.08525 2.67700 2.82043 2.65101 2.82547 2.65055 2.07485 2.07485 2.68144 2.06785 2.68180 2.06790 2.68033 2.06939 2.06943 2.08839 2.08731 2.07839 2.08525 2.08160 2.07989 1.72918 2.13840 1.63387 1.77482 2.03785 2.02107 1.79050 2.06580 2.08507 2.14081 2.19147 1.94892 1.94299 1.83555 1.83957 2.01226 1.89022 1.93568 1.89535 2.12071 2.26712 1.89752 2.11966 2.26600 2.17392 2.26642 1.84285 2.18163 2.26177 1.83974 1.91888 1.83867 1.83911 1.92466 1.97623 1.95904 2.05041 2.10948 2.12329 2.05072 2.10862 2.12384 2.11219 2.08806 2.08293 2.11268 2.08782 2.08269 1.93593 1.93096 1.81775 1.92372 1.92870 1.92454 1.93238 1.92532 1.80654 1.93169 1.93303 1.93154 1.74751 -2.35188 -0.54277 -1.79349 2.29886 0.25213 -2.83118 -0.57219 1.65722 2.30385 -0.05614 -2.29614 0.90724 -1.23323 2.98228 0.95811 -1.18618 3.03011 1.85802 -2.33633 -0.15658 -1.21023 0.87861 3.05836 0.03536 -3.10398 3.11276 -0.02658 -0.02980 3.10209 -3.10496 0.02694 -3.07343 -1.05347 1.15798 1.06272 3.08268 -0.98905 -1.09320 0.92676 3.13821 0.00070 3.13794 -3.13713 0.00011 -3.12388 0.01530 0.01354 -3.13047 -0.00086 3.13855 -3.13780 0.00160 3.11486 -0.01642 -0.02190 3.13001 0.00078 -3.14015 3.13700 -0.00392 0.00071 3.14057 -3.13867 0.00119 -0.00091 -3.14116 3.14001 -0.00024 0.00017 3.14042 -3.13969 0.00056</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="168">-0.00001 -0.00003 -0.00002 -0.00003 -0.00005 -0.00005 0.00002 -0.00008 0.00000 -0.00001 -0.00002 -0.00007 0.00008 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00011 -0.00004 0.00003 -0.00003 0.00002 0.00000 0.00002 0.00000 -0.00008 -0.00007 0.00006 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00003 0.00005 0.00005 0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00005 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="168">-0.00011 -0.00003 -0.00010 -0.00003 -0.00011 -0.00006 -0.00001 0.00000 -0.00002 0.00005 0.00005 -0.00023 0.00014 0.00004 0.00002 0.00002 0.00003 -0.00004 -0.00004 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00006 -0.00005 0.00011 -0.00025 0.00010 0.00006 0.00002 -0.00011 -0.00010 0.00009 -0.00006 -0.00001 0.00001 0.00004 -0.00017 0.00005 0.00008 -0.00004 0.00001 0.00002 -0.00003 -0.00005 -0.00001 0.00006 0.00005 -0.00009 0.00004 0.00002 -0.00004 0.00001 -0.00022 0.00004 0.00009 -0.00011 0.00005 0.00015 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00006 -0.00009 -0.00001 0.00003 -0.00002 0.00002 0.00006 -0.00012 -0.00005 0.00014 -0.00005 0.00000 -0.00033 -0.00014 -0.00011 0.00021 0.00012 0.00022 -0.00019 -0.00013 0.00003 0.00022 0.00046 0.00028 -0.00016 -0.00018 -0.00016 -0.00046 -0.00060 -0.00052 -0.00067 -0.00057 -0.00052 -0.00100 -0.00090 -0.00085 -0.00017 -0.00014 0.00012 0.00014 0.00053 0.00018 0.00023 -0.00012 -0.00011 -0.00026 -0.00011 -0.00018 -0.00033 -0.00018 -0.00030 -0.00045 -0.00030 0.00004 0.00006 -0.00009 -0.00007 -0.00008 -0.00011 0.00006 0.00004 0.00004 0.00010 -0.00012 -0.00007 -0.00032 0.00005 -0.00034 0.00002 0.00004 0.00007 0.00007 0.00010 0.00001 0.00003 -0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00006 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="168">-0.00001 -0.00002 -0.00005 -0.00009 -0.00009 -0.00011 0.00003 -0.00008 0.00003 0.00004 -0.00001 -0.00007 0.00015 0.00008 0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00035 0.00011 0.00015 0.00010 0.00008 -0.00007 0.00013 -0.00010 -0.00016 0.00015 0.00000 0.00001 0.00002 0.00010 0.00014 -0.00021 -0.00006 -0.00002 0.00002 0.00000 0.00005 -0.00002 -0.00003 0.00007 -0.00010 0.00003 0.00003 0.00002 -0.00005 0.00010 -0.00001 -0.00005 -0.00006 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00008 0.00005 -0.00003 0.00002 0.00002 0.00002 -0.00008 -0.00017 0.00001 -0.00002 0.00006 0.00020 0.00094 0.00098 0.00096 -0.00074 -0.00093 -0.00092 0.00061 0.00032 0.00044 -0.00061 -0.00033 -0.00047 -0.00008 -0.00008 -0.00010 -0.00085 -0.00066 -0.00082 -0.00042 -0.00028 -0.00042 -0.00026 -0.00012 -0.00026 0.00038 0.00019 0.00025 0.00006 -0.00012 -0.00012 0.00003 0.00002 -0.00026 -0.00025 -0.00027 -0.00038 -0.00037 -0.00038 -0.00016 -0.00015 -0.00017 0.00015 0.00007 0.00015 0.00007 -0.00034 -0.00013 -0.00033 -0.00013 -0.00006 -0.00008 -0.00006 -0.00008 -0.00011 -0.00011 -0.00002 -0.00002 -0.00003 -0.00003 -0.00014 -0.00013 0.00002 -0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="168">-0.00011 -0.00005 -0.00014 -0.00012 -0.00020 -0.00016 0.00003 -0.00008 0.00001 0.00008 0.00004 -0.00030 0.00029 0.00011 0.00002 0.00001 0.00007 -0.00006 -0.00006 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00006 -0.00040 0.00022 -0.00010 0.00020 0.00014 -0.00004 0.00002 -0.00019 -0.00006 0.00009 -0.00001 0.00002 0.00007 -0.00007 0.00019 -0.00012 -0.00010 -0.00002 0.00004 -0.00003 0.00000 -0.00003 0.00003 0.00012 -0.00019 0.00007 0.00005 -0.00002 -0.00004 -0.00012 0.00003 0.00004 -0.00018 0.00005 0.00018 -0.00003 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00004 -0.00003 0.00005 0.00000 0.00004 -0.00002 -0.00030 -0.00005 0.00013 0.00001 0.00021 0.00061 0.00085 0.00084 -0.00053 -0.00081 -0.00070 0.00042 0.00019 0.00047 -0.00039 0.00013 -0.00019 -0.00024 -0.00025 -0.00026 -0.00131 -0.00126 -0.00133 -0.00108 -0.00085 -0.00094 -0.00126 -0.00102 -0.00111 0.00021 0.00005 0.00037 0.00021 0.00041 0.00006 0.00025 -0.00009 -0.00037 -0.00051 -0.00038 -0.00056 -0.00070 -0.00057 -0.00046 -0.00060 -0.00047 0.00019 0.00013 0.00006 0.00000 -0.00042 -0.00024 -0.00027 -0.00009 -0.00002 0.00001 -0.00018 -0.00015 -0.00043 -0.00006 -0.00036 0.00001 0.00001 0.00005 -0.00007 -0.00003 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="168">3.84495 4.33834 3.66468 3.90468 3.28563 3.30032 2.36971 2.36956 2.80225 2.81534 2.73542 2.70955 2.70886 2.89143 2.08527 2.67701 2.82050 2.65096 2.82541 2.65054 2.07486 2.07483 2.68144 2.06785 2.68177 2.06790 2.68030 2.06938 2.06942 2.08838 2.08729 2.07839 2.08523 2.08159 2.07989 1.72924 2.13800 1.63410 1.77472 2.03805 2.02121 1.79045 2.06581 2.08487 2.14075 2.19156 1.94890 1.94301 1.83562 1.83950 2.01245 1.89009 1.93558 1.89533 2.12075 2.26710 1.89752 2.11962 2.26604 2.17404 2.26622 1.84292 2.18168 2.26175 1.83970 1.91876 1.83870 1.83915 1.92448 1.97629 1.95921 2.05039 2.10946 2.12333 2.05072 2.10863 2.12383 2.11219 2.08808 2.08291 2.11269 2.08782 2.08268 1.93591 1.93092 1.81772 1.92376 1.92870 1.92458 1.93237 1.92503 1.80649 1.93182 1.93304 1.93174 1.74812 -2.35103 -0.54193 -1.79402 2.29804 0.25142 -2.83077 -0.57200 1.65769 2.30346 -0.05601 -2.29634 0.90701 -1.23349 2.98201 0.95679 -1.18744 3.02878 1.85693 -2.33718 -0.15752 -1.21148 0.87759 3.05725 0.03557 -3.10393 3.11313 -0.02637 -0.02939 3.10216 -3.10471 0.02684 -3.07381 -1.05398 1.15760 1.06216 3.08198 -0.98962 -1.09366 0.92616 3.13775 0.00089 3.13807 -3.13707 0.00011 -3.12429 0.01506 0.01327 -3.13057 -0.00087 3.13856 -3.13798 0.00145 3.11443 -0.01648 -0.02226 3.13001 0.00079 -3.14010 3.13694 -0.00395 0.00074 3.14059 -3.13867 0.00118 -0.00091 -3.14115 3.13997 -0.00027 0.00015 3.14039 -3.13971 0.00053</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">0.000114 0.000022 0.004263 0.001181</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">-1.776517e-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="35">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 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 2 3 4 4 5 6 7 8 9 9 9 10 10 11 11 11 12 12 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">15 4 10 4 7 8 13 14 20 21 10 13 14 15 22 12 13 16 14 17 23 24 18 25 19 26 19 27 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">2.0347 2.2958 1.9393 2.0663 1.7388 1.7465 1.254 1.254 1.4829 1.4898 1.4475 1.434 1.4333 1.53 1.1035 1.4166 1.4925 1.4029 1.4952 1.4026 1.098 1.098 1.419 1.0943 1.4191 1.0943 1.4184 1.0951 1.0951 1.1051 1.1046 1.0998 1.1035 1.1015 1.1006</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">4 2 2 2 3 3 7 4 4 10 10 13 2 2 2 9 9 15 12 12 13 11 11 14 5 5 9 6 6 9 1 1 1 10 10 23 11 11 18 12 12 19 16 16 19 17 17 18 7 7 7 29 29 30 8 8 8 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">2 4 4 4 4 4 4 7 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">10 3 7 8 7 8 8 20 21 13 14 14 9 15 22 15 22 22 13 16 16 14 17 17 9 11 11 9 12 12 10 23 24 23 24 24 18 25 25 19 26 26 19 27 27 18 28 28 29 30 31 30 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">99.0747 122.5211 93.614 101.6897 116.7602 115.7986 102.5878 118.3614 119.4654 122.6596 125.5619 111.6648 111.3254 105.1693 105.3996 115.294 108.3014 110.9064 108.5954 121.5077 129.8965 108.7197 121.4473 129.8324 124.5563 129.856 105.5875 124.9982 129.5899 105.4091 109.9435 105.3482 105.3735 110.2746 113.2298 112.2445 117.4801 120.8642 121.6556 117.4979 120.8151 121.687 121.0196 119.6373 119.3431 121.0474 119.6232 119.3293 110.9205 110.6361 104.1493 110.2208 110.5064 110.2681 110.7174 110.3129 103.507 110.6779 110.7543 110.6691</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="72">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 D69 D70 D71 D72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">10 10 10 4 4 4 2 3 8 2 3 7 4 4 4 4 4 4 13 13 13 14 14 14 10 10 14 14 10 10 13 13 2 2 2 9 9 9 22 22 22 13 13 16 16 12 12 16 16 12 12 13 13 11 11 17 17 11 11 14 14 11 11 25 25 12 12 26 26 16 16 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">4 4 4 10 10 10 7 7 7 8 8 8 20 20 20 21 21 21 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">3 7 8 9 15 22 20 20 20 21 21 21 29 30 31 32 33 34 2 15 22 2 15 22 5 11 5 11 6 12 6 12 1 23 24 1 23 24 1 23 24 14 17 14 17 5 9 5 9 18 25 18 25 6 9 6 9 19 26 19 26 19 27 19 27 18 28 18 28 17 28 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">100.1249 -134.7527 -31.0984 -102.7594 131.7148 14.4457 -162.215 -32.7842 94.9515 132.0009 -3.2168 -131.5594 51.9812 -70.6591 170.8718 54.8955 -67.9629 173.6126 106.4566 -133.8618 -8.9714 -69.3408 50.3408 175.2312 2.0259 -177.8449 178.3481 -1.5228 -1.7074 177.7368 -177.9009 1.5433 -176.0946 -60.3597 66.3473 60.8896 176.6246 -56.6684 -62.6357 53.0992 179.8062 0.0402 179.7909 -179.7443 0.0064 -178.9849 0.8765 0.7756 -179.363 -0.0491 179.8255 -179.7828 0.0917 178.4684 -0.9408 -1.2546 179.3362 0.0446 -179.9172 179.737 -0.2247 0.0409 179.9415 -179.8326 0.068 -0.0523 -179.9752 179.9091 -0.0138 0.0099 179.933 -179.891</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.763581"
                                 y3="3.932961"
                                 z3="-0.048318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.980739"
                                 y3="0.958265"
                                 z3="-1.875891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="0.642832"
                                 y3="-1.727477"
                                 z3="-0.113697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="2.147709"
                                 y3="-0.934265"
                                 z3="-1.037066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.742303"
                                 y3="0.461539"
                                 z3="1.966604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.480244"
                                 y3="1.379729"
                                 z3="-1.997421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.667188"
                                 y3="-1.657549"
                                 z3="-2.420726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.527765"
                                 y3="-0.828681"
                                 z3="-0.137918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.112521"
                                 y3="1.151477"
                                 z3="-0.100191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.050857"
                                 y3="1.896245"
                                 z3="-0.527244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.476422"
                                 y3="-0.286002"
                                 z3="1.151768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.164627"
                                 y3="0.034747"
                                 z3="-0.051655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.13771"
                                 y3="0.384825"
                                 z3="1.148567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.305261"
                                 y3="0.916249"
                                 z3="-0.904594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.651032"
                                 y3="3.199013"
                                 z3="-1.191709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.049412"
                                 y3="-1.097297"
                                 z3="2.10926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.428292"
                                 y3="-0.458075"
                                 z3="-0.303725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.345099"
                                 y3="-1.60194"
                                 z3="1.852357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.018022"
                                 y3="-1.29014"
                                 z3="0.675655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.893285"
                                 y3="-3.088922"
                                 z3="-2.333392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.431781"
                                 y3="-1.142976"
                                 z3="1.27484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.75434"
                                 y3="2.05049"
                                 z3="0.339099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.475228"
                                 y3="3.928339"
                                 z3="-1.262218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.204006"
                                 y3="3.064372"
                                 z3="-2.203335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.522549"
                                 y3="-1.348335"
                                 z3="3.030139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.956626"
                                 y3="-0.218938"
                                 z3="-1.227434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.815882"
                                 y3="-2.248547"
                                 z3="2.594351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.015959"
                                 y3="-1.691989"
                                 z3="0.495331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.971881"
                                 y3="-3.630356"
                                 z3="-2.080735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.713426"
                                 y3="-3.317494"
                                 z3="-1.642668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.194513"
                                 y3="-3.324922"
                                 z3="-3.36672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.203889"
                                 y3="-2.203207"
                                 z3="1.432382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.705241"
                                 y3="-0.494383"
                                 z3="1.790916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.451993"
                                 y3="-0.913857"
                                 z3="1.61759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 13 Br 1 N 1 O 4 P 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">397.14046099999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13BrNO4PS2/c1-17-19(20,18-2)21-10(7-13)14-11(15)8-5-3-4-6-9(8)12(14)16/h3-6,10H,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,18,19,16,17,15,11,12,10,13,14,1,9,5,6,7,8,4,3,2/E:(1,2)(3,4)(5,6)(8,9)(11,12)(15,16)(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.1,16.1,19.4,20.1/rA:34BrSS1P4O1O1OONCC3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;s2s3;;;s4;s4;;s2s9;;s11;s5s9s11;s6s9s12;s1s10;s11;s12;s16;s17s18;s7;s8;s10;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.440735 0.000000 5.832909 3.479732 0.000000 5.757006 2.076819 1.935575 0.000000 4.287000 4.067583 3.021479 3.597981 0.000000 3.291140 3.488668 4.208396 4.408956 4.636408 0.000000 6.975120 2.758721 3.070064 1.645452 5.238738 5.158046 0.000000 6.410687 2.933772 3.021797 1.650506 3.721892 5.780569 2.576592 0.000000 2.857135 2.751759 2.976427 3.215073 2.340594 2.349946 4.582826 4.144168 0.000000 2.769434 1.887680 3.669995 3.078115 2.893590 2.972319 4.339038 3.702954 1.445857 0.000000 4.443872 4.760975 2.858407 4.283172 2.479015 3.562593 5.640333 5.196121 2.343923 3.737435 0.000000 4.142344 4.622205 3.315284 4.528384 3.564514 2.462389 5.641170 5.758149 2.336789 3.745757 1.422931 0.000000 3.796514 3.736844 2.581545 3.426387 1.203949 3.562229 4.977810 4.069809 1.465533 2.550573 1.497387 2.381487 0.000000 3.182323 3.426803 3.377850 3.919815 3.555708 1.199876 4.970256 5.195259 1.457747 2.579550 2.388164 1.497685 2.420962 0.000000 1.961416 2.693915 5.043063 4.398630 4.180554 2.915699 5.400145 5.060473 2.442709 1.516106 4.707789 4.386370 3.744150 3.020021 0.000000 5.622455 6.029003 3.547794 5.248025 3.200624 4.829538 6.563610 6.018876 3.700028 5.052140 1.379604 2.442202 2.602733 3.700195 6.053683 0.000000 5.142676 5.808213 4.268670 5.644141 4.836729 3.168757 6.563178 6.967896 3.691398 5.065132 2.440874 1.379588 3.694261 2.599437 5.550107 2.851738 0.000000 6.396243 6.987062 4.448002 6.242235 4.580159 5.214290 7.376308 7.196901 4.673683 6.101166 2.390496 2.774441 3.837955 4.254761 6.948709 1.414026 2.442138 0.000000 6.196475 6.895712 4.747410 6.409079 5.234083 4.551247 7.376625 7.603535 4.670800 6.106844 2.773934 2.391522 4.252761 3.837240 6.740891 2.442916 1.413966 1.390925 0.000000 8.240211 4.173939 3.441674 2.622764 5.976827 6.261747 1.451749 3.214243 5.657123 5.613252 6.252763 6.367582 5.777360 5.975839 6.772685 6.937866 7.141655 7.658266 7.749590 0.000000 6.716915 4.055594 3.169844 2.652793 3.207226 6.418701 3.808753 1.450476 4.440417 4.260654 4.983975 5.870809 3.884763 5.606238 5.715706 5.544531 7.072592 6.816911 7.475309 4.134734 0.000000 3.167604 2.479999 3.964027 3.310186 2.489529 4.046206 4.711632 3.414997 2.118105 1.126601 4.069085 4.424275 2.647552 3.492053 2.209019 5.245051 5.793600 6.452478 6.677817 5.903640 3.726613 0.000000 2.546731 3.074650 5.830972 4.914045 4.793868 3.971241 5.827955 5.301528 3.403266 2.202200 5.683330 5.465717 4.579295 4.114815 1.102809 7.003354 6.648597 7.969951 7.820721 7.238802 5.998583 2.483634 0.000000 2.516897 2.774831 5.246043 4.596440 4.944987 2.391050 5.330203 5.519890 2.860519 2.211551 5.030463 4.406674 4.304880 2.929001 1.114158 6.402801 5.404604 7.128762 6.713857 6.716559 6.341767 3.145705 1.802261 0.000000 6.159953 6.454654 3.836187 5.494034 3.088091 5.720182 6.881965 5.984338 4.246905 5.459367 2.158462 3.438406 2.908941 4.545072 6.574711 1.090240 3.941963 2.184760 3.431380 7.162171 5.260098 5.434309 7.433323 7.059903 0.000000 5.368810 6.087578 4.967003 6.149052 5.722313 3.046487 6.882475 7.587815 4.233894 5.480798 3.437515 2.158257 4.538065 2.902174 5.737088 3.942399 1.090670 3.431002 2.184718 7.508744 7.855175 6.341882 6.834190 5.389190 5.032613 0.000000 7.383176 7.991716 5.242630 7.104854 5.340008 6.301108 8.217693 7.963069 5.703999 7.113987 3.377233 3.865414 4.749093 5.344321 7.997717 2.163586 3.428536 1.091005 2.154251 8.366708 7.449296 7.388860 9.001272 8.210018 2.501933 4.329568 0.000000 7.072364 7.848587 5.691581 7.364817 6.321385 5.305709 8.217988 8.610547 5.699443 7.122313 3.864716 3.378003 5.342021 4.746786 7.673512 3.429115 2.163728 2.154391 1.090815 8.515236 8.501374 7.737410 8.764278 7.560013 4.329811 2.501996 2.481094 0.000000 8.295615 4.593200 3.042459 2.896389 5.885271 6.084822 2.119201 3.747625 5.579714 5.814201 5.790041 5.887346 5.567804 5.726656 7.012510 6.335870 6.510223 6.917656 6.996659 1.098167 4.424732 6.178587 7.619088 6.925301 6.598461 6.892974 7.567300 7.695667 0.000000 8.669178 4.619384 3.780801 2.915134 6.011282 7.011702 2.110783 2.914264 6.081842 5.959574 6.628223 6.951284 6.027388 6.607311 7.214325 7.226101 7.808533 8.061086 8.322264 1.096347 3.649617 6.048196 7.593179 7.304696 7.288906 8.282703 8.705484 9.133207 1.822845 0.000000 8.908152 4.694839 4.432275 3.498332 6.985339 6.772154 1.988243 4.094806 6.453281 6.318107 7.174218 7.141247 6.727091 6.655641 7.332237 7.902368 7.839789 8.542480 8.514799 1.101908 5.134322 6.685974 7.745622 7.149802 8.190078 8.084706 9.264912 9.219206 1.800521 1.800467 0.000000 7.455592 4.736631 3.029141 2.970506 3.666834 6.822176 3.928388 2.111885 4.959966 5.028040 5.065543 6.002647 4.236124 5.960277 6.525865 5.410949 7.074276 6.589928 7.318629 3.880982 1.095830 4.624975 6.917008 7.068601 5.061902 7.892080 7.115435 8.288867 3.987053 3.310166 4.928459 0.000000 5.917506 4.010058 3.066203 2.915788 2.190383 5.948284 4.369477 2.123370 3.771594 3.718327 4.235356 5.233609 3.044337 5.033864 5.172717 4.803288 6.481440 6.151185 6.861436 4.876157 1.102210 3.080319 5.513169 5.905502 4.487663 7.318933 6.800562 7.920210 5.036053 4.558058 5.903605 1.815840 0.000000 7.312257 4.670797 4.262516 3.515301 3.971816 7.315755 4.477343 1.985765 5.296335 4.905580 5.979741 6.889549 4.792904 6.546501 6.265394 6.522550 8.123920 7.830914 8.530532 4.771869 1.100366 4.207045 6.371914 6.962124 6.154609 8.904041 8.431679 9.565933 5.216122 4.117309 5.677837 1.804020 1.804756 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2629626 0.1882886 0.1376097</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="84">-18.77517 -18.77462 -14.05448 -10.03711 -10.03133 -10.00698 -9.96397 -9.95923 -9.94730 -9.94122 -9.93835 -9.93292 -9.93279 -9.93197 -9.93116 -7.71268 -7.67407 -6.48156 -5.73575 -5.73107 -5.72084 -5.69872 -5.68727 -5.68559 -4.69766 -4.69674 -4.69628 -1.01868 -1.00912 -1.00757 -0.96667 -0.89652 -0.82281 -0.78492 -0.76297 -0.73699 -0.71396 -0.70523 -0.67554 -0.64652 -0.64262 -0.62094 -0.61646 -0.56961 -0.55504 -0.53354 -0.51769 -0.48703 -0.48062 -0.47075 -0.45575 -0.44839 -0.44123 -0.43304 -0.42281 -0.41611 -0.41367 -0.41182 -0.40636 -0.40047 -0.39879 -0.39546 -0.38851 -0.38178 -0.37193 -0.35063 -0.34717 -0.34571 -0.33602 -0.33187 -0.31236 -0.30491 -0.27771 -0.27505 -0.26521 -0.25874 -0.25700 -0.25517 -0.24548 -0.23959 -0.23243 -0.23064 -0.22743 -0.22180</array>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="0.562669"
                                 y3="3.753865"
                                 z3="0.247024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.043703"
                                 y3="-0.122461"
                                 z3="-2.304337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="2.059049"
                                 y3="-3.440256"
                                 z3="-0.691175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="2.569172"
                                 y3="-1.550638"
                                 z3="-1.353631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.305423"
                                 y3="-0.384466"
                                 z3="1.787314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.085465"
                                 y3="1.451723"
                                 z3="-1.834509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.659026"
                                 y3="-1.462714"
                                 z3="-2.705616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.338318"
                                 y3="-0.514475"
                                 z3="-0.176694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.585771"
                                 y3="0.66595"
                                 z3="-0.154627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.680864"
                                 y3="1.004276"
                                 z3="-0.768156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.138338"
                                 y3="-0.225868"
                                 z3="1.338124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.855532"
                                 y3="0.329317"
                                 z3="0.249924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.678597"
                                 y3="-0.033359"
                                 z3="1.093842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.878367"
                                 y3="0.895937"
                                 z3="-0.729686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.792756"
                                 y3="2.438762"
                                 z3="-1.288439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.797469"
                                 y3="-0.837626"
                                 z3="2.414831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.256804"
                                 y3="0.291639"
                                 z3="0.20163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.215256"
                                 y3="-0.880042"
                                 z3="2.3759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.933506"
                                 y3="-0.324068"
                                 z3="1.286507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.693808"
                                 y3="-2.515561"
                                 z3="-2.845881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.516425"
                                 y3="-0.998855"
                                 z3="1.220832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.485571"
                                 y3="0.783389"
                                 z3="-0.046148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.801457"
                                 y3="2.623611"
                                 z3="-1.680715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.010602"
                                 y3="2.698556"
                                 z3="-2.01388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.232807"
                                 y3="-1.265633"
                                 z3="3.248722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.800326"
                                 y3="0.722555"
                                 z3="-0.64475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.765723"
                                 y3="-1.350137"
                                 z3="3.197593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.027499"
                                 y3="-0.373125"
                                 z3="1.284361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.241197"
                                 y3="-3.522607"
                                 z3="-2.79776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.467766"
                                 y3="-2.407152"
                                 z3="-2.065318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.127716"
                                 y3="-2.335286"
                                 z3="-3.840296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.055188"
                                 y3="-1.961757"
                                 z3="1.234556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.539217"
                                 y3="-1.092751"
                                 z3="1.720463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.119335"
                                 y3="-0.207842"
                                 z3="1.692194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 13 Br 1 N 1 O 4 P 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">397.14046099999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7BrNO2S.C2H6O2PS/c11-5-8(15)12-9(13)6-3-1-2-4-7(6)10(12)14;1-3-5(6)4-2/h1-4,8H,5H2;1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,15,11,12,10,13,14,1,9,5,6,2;20,21,7,8,4,3/E:(1,2)(3,4)(6,7)(9,10)(13,14);(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,13.1,14.1,15.1;6.1/rA:34BrS1S1PO1O1OONCC3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;;;s4;s4;;s2s9;;s11;s5s9s11;s6s9s12;s1s10;s11;s12;s16;s17s18;s7;s8;s10;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.665484 0.000000 7.407748 3.826353 0.000000 5.892869 2.295775 2.066332 0.000000 4.423171 4.165970 4.307663 4.043520 0.000000 4.079859 3.534188 6.512731 5.559771 4.712275 0.000000 6.746718 2.966010 3.244776 1.738786 5.709264 6.500149 0.000000 5.109060 3.153696 3.234411 1.746540 3.615616 6.002642 2.719827 0.000000 3.318954 2.810344 4.913642 4.037888 2.380910 2.385063 5.390460 4.097849 0.000000 2.933394 1.939340 4.653942 3.230491 2.932573 2.998315 4.325417 3.117450 1.447498 0.000000 4.931958 4.837726 5.662897 5.582222 2.489757 3.589249 7.175726 5.689616 2.331117 3.727944 0.000000 4.838557 4.683203 6.264859 5.960959 3.586738 2.489510 7.374690 6.265602 2.329978 3.741411 1.416608 0.000000 4.074421 3.810758 4.721010 4.340537 1.253983 3.572113 5.940868 4.240442 1.433989 2.528213 1.492507 2.362790 0.000000 3.883345 3.472054 5.857243 5.114259 3.569826 1.253963 6.334845 5.432207 1.433315 2.561813 2.366827 1.495174 2.372403 0.000000 2.034719 2.766746 6.043431 4.367518 4.203375 3.091374 5.044344 4.054315 2.515697 1.530021 4.752935 4.486237 3.735174 3.134870 0.000000 6.088654 6.126713 6.325086 6.596251 3.197979 4.879033 8.264142 6.668456 3.708701 5.061898 1.402855 2.460072 2.623256 3.706478 6.110535 0.000000 5.934340 5.877646 7.390138 7.239252 4.877030 3.194742 8.613373 7.647146 3.707224 5.082215 2.459132 1.402610 3.702058 2.624783 5.685816 2.881520 0.000000 6.988116 7.080621 7.438316 7.770943 4.585691 5.263144 9.389655 7.981595 4.686877 6.116186 2.412159 2.798423 3.855969 4.273150 7.037188 1.418956 2.470225 0.000000 6.922283 6.975803 7.906812 8.047669 5.263158 4.583177 9.542807 8.402398 4.686128 6.124320 2.797369 2.412341 4.269178 3.858409 6.859566 2.469719 1.419147 1.418368 0.000000 8.120226 4.398121 3.527006 2.769831 6.728000 7.919644 1.482881 3.600869 6.725981 5.727994 8.332275 8.641174 7.109535 7.701305 6.495317 9.306438 9.863121 10.455302 10.703478 0.000000 5.679905 4.394227 3.426391 2.798145 3.317968 6.835321 3.956323 1.489773 4.635890 4.001126 5.708556 6.580922 4.306567 6.041402 5.052921 6.427821 7.945265 7.818388 8.477085 4.497197 0.000000 3.124328 2.472899 4.310929 2.886414 2.473503 4.049346 4.103858 2.265870 2.077503 1.103467 4.008432 4.374817 2.578814 3.434527 2.182553 5.198898 5.768717 6.413482 6.648833 5.386498 2.984292 0.000000 2.555044 2.916163 6.149473 4.256844 4.828443 4.062651 4.604241 3.804156 3.443870 2.170423 5.723189 5.538835 4.572562 4.174975 1.097965 7.064261 6.758983 8.058073 7.927984 6.011189 4.947963 2.481533 0.000000 2.555415 3.018245 6.605353 5.003784 4.903164 2.445457 5.577245 4.977200 2.818506 2.207185 4.940256 4.353484 4.194794 2.909776 1.097963 6.324819 5.377034 7.066428 6.668809 7.057738 6.035313 3.116949 1.823123 0.000000 6.482302 6.548193 6.218666 6.657469 3.058559 5.765846 8.378943 6.582944 4.245766 5.456857 2.177252 3.453179 2.928750 4.541558 6.592602 1.094261 3.975730 2.200136 3.468517 9.310452 6.102228 5.374105 7.463301 6.960077 0.000000 6.224614 6.133593 8.023851 7.744638 5.762734 3.052489 8.976815 8.245414 4.243336 5.489813 3.452170 2.176534 4.536822 2.928330 5.885768 3.975757 1.094287 3.469143 2.200661 10.269809 8.695516 6.314628 6.947717 5.378115 5.069928 0.000000 7.946600 8.094927 8.128261 8.634496 5.351442 6.352658 10.287708 8.818142 5.724856 7.136928 3.409510 3.893347 4.781660 5.367047 8.085600 2.179314 3.454015 1.095072 2.175596 11.285589 8.522028 7.358836 9.094856 8.146450 2.534841 4.365873 0.000000 7.844643 7.933693 8.871431 9.069084 6.352872 5.347621 10.532610 9.480147 5.723876 7.149279 3.892319 3.409524 5.363067 4.783533 7.812930 3.453523 2.179352 2.175465 1.095094 11.687401 9.564625 7.717124 8.891830 7.534738 4.365200 2.535337 2.491403 0.000000 8.703409 4.693445 3.034180 2.961391 6.808902 8.105459 2.142563 4.090726 6.915908 6.106384 8.286887 8.630716 7.178008 7.826208 7.050370 9.160952 9.785747 10.259703 10.539784 1.105131 4.800385 5.805725 6.706423 7.564078 9.141477 10.217925 11.035782 11.490390 0.000000 8.207621 4.984905 3.817712 3.105152 6.751579 8.485016 2.138572 3.418140 7.052660 6.019543 8.613608 9.062335 7.307050 8.164557 6.778064 9.531488 10.343588 10.761850 11.124767 1.104555 4.073060 5.487666 6.236852 7.473389 9.425547 10.828057 11.555943 12.144906 1.812508 0.000000 8.638495 4.892333 4.533722 3.653125 7.663563 8.390149 2.050837 4.465342 7.432060 6.353362 9.168490 9.357471 7.959765 8.318768 6.935083 10.206770 10.550219 11.315916 11.469843 1.099835 5.476981 6.114484 6.349680 7.406768 10.275001 10.868668 12.181237 12.431854 1.811776 1.808686 0.000000 6.770616 4.997581 3.143083 3.012637 4.105378 7.666722 3.991359 2.144797 5.511187 4.918767 6.433025 7.346876 5.113438 6.872536 6.031048 7.043836 8.673751 8.418611 9.136813 4.167074 1.103465 3.972274 5.882492 6.973488 6.639303 9.442323 9.057376 10.207194 4.327866 3.617032 5.200381 0.000000 5.437596 4.401935 3.399608 3.108153 2.344349 6.363950 4.580504 2.138263 4.046546 3.747562 4.772545 5.769582 3.445184 5.428919 4.957337 5.387713 7.099950 6.789532 7.524678 5.245774 1.101537 2.784059 5.091526 5.891793 5.013749 7.922024 7.457232 8.607942 5.405115 4.963486 6.258295 1.813683 0.000000 5.516657 5.043715 4.513726 3.671942 3.819184 7.327437 4.596447 2.048597 5.129550 4.398367 6.267707 7.142650 4.838246 6.561727 5.191802 6.982908 8.522380 8.389559 9.062671 5.123447 1.100628 3.307731 4.976565 6.250106 6.625059 9.267540 9.083794 10.156371 5.582311 4.557864 6.012594 1.813771 1.811252 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2387112 0.1405738 0.1085749</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= 251 251 252 252 252 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 13366 NPrTT= 65082 LenC2= 11320 LenP2D= 33900.</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= 261 RedAO= T EigKep= 6.74D-04 NBF= 261</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261</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= 246 247 247 247 247 MxSgAt= 34 MxSgA2= 34.</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">-1969.69073058944</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1969.05959140563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.631139183817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1969.91584336996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.856251964334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.08947983309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173636463130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.13883878621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049358953120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.15656634950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017727563294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.15851710344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001950753935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.15891492869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000397825252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.15896394598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049017292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.15896667366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002727683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.15896759792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000924256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.15896774942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000151498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.15896776946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.15896777399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.15896777442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.15896777445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.15896777442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000030</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">-1970.15896777</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.956000769067e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.258280028097e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.025164955095e+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">IVT=      226113 IEndB=      226113 NGot=   402653184 MDV=   402512094</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402512094 LenY=   402443532</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.44807596e-01 -1.45620379e+00 7.13662897e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">35 16 16 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011423070 0.028324512 0.009461624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006902718 0.040309587 -0.039496546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042597751 -0.054338270 0.017628045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004747484 0.010010700 -0.004521707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048918084 0.006524789 0.060200015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017379929 0.025288412 -0.072826464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009380556 -0.007549337 -0.029134790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030784948 0.000245588 0.011057613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007377096 -0.013485690 0.007235041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002187268 -0.007693210 0.014779684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002771447 0.014453589 -0.010977831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017518200 0.007532013 0.004604280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050856357 0.016817877 -0.055840317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022655868 -0.025360328 0.076035558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003489099 0.009341620 -0.018725016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002438396 -0.006245009 0.011693572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012331263 -0.003003601 -0.006154186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004013050 -0.006435837 0.014955271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011566998 0.000759552 -0.012106420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007616296 -0.011135105 -0.021372842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017890495 0.004538915 0.017069475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013314513 -0.003358909 -0.008429251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000302076 -0.001790344 0.004342997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002029795 -0.002250074 0.009960934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001803701 -0.000118509 0.002204489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000711469 0.001044786 -0.002473739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002010739 -0.001756208 0.001576748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002821163 -0.001486546 0.000243180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002719301 -0.001665290 0.003040618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002610663 -0.002349022 0.004375076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000884375 -0.006685987 0.002454648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002560514 -0.004177643 0.002083240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000933032 -0.002268010 0.000695686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000485845 -0.002039009 0.006361312</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.076035558</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020130563</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">-1970.23445398882</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.23447461396</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020625138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.23447411068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000503278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.23447478844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000677760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.23447482538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.23447483932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.23447483995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.23447484002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.23447484008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</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">-1970.23447484</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.954252902920e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.887167572396e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.840648976724e+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">IVT=      226113 IEndB=      226113 NGot=   402653184 MDV=   402512094</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402512094 LenY=   402443532</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">Fock matrices will be formed incrementally for  20 cycles.</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="261">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261</array>
                     <array dataType="xsd:string" dictRef="x:label" size="261">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 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 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="261">-88.114613 -88.074060 -76.500791 -18.809291 -18.806143 -18.788407 -18.785771 -14.076474 -10.045051 -10.043460 -10.004780 -9.966131 -9.957033 -9.953758 -9.953059 -9.950481 -9.948170 -9.947668 -9.946387 -9.946093 -7.714465 -7.674534 -6.471171 -5.738056 -5.733755 -5.723195 -5.700795 -5.687407 -5.686938 -4.687701 -4.687553 -4.686432 -1.005205 -0.987017 -0.966611 -0.938403 -0.907670 -0.825802 -0.779934 -0.741910 -0.720498 -0.720165 -0.696050 -0.651257 -0.638195 -0.635448 -0.632734 -0.624572 -0.579929 -0.564801 -0.530535 -0.521763 -0.492032 -0.471284 -0.463207 -0.451696 -0.448794 -0.439061 -0.426449 -0.422342 -0.417280 -0.410431 -0.406853 -0.402387 -0.398928 -0.396102 -0.390731 -0.386125 -0.381826 -0.370316 -0.357186 -0.353485 -0.344395 -0.342897 -0.321034 -0.307525 -0.296057 -0.272394 -0.268310 -0.266280 -0.265801 -0.258123 -0.255216 -0.249776 -0.245388 -0.240465 -0.237070 -0.223775 -0.219013 -0.136076 -0.119139 -0.093480 -0.070468 -0.047877 -0.036437 -0.032703 -0.016111 -0.002544 0.022595 0.041421 0.044315 0.058419 0.062935 0.079224 0.082667 0.088612 0.093585 0.099879 0.103805 0.108809 0.114897 0.122389 0.126244 0.131117 0.140597 0.158305 0.162655 0.165670 0.167776 0.175544 0.176693 0.184740 0.191169 0.195752 0.209564 0.220945 0.224975 0.233546 0.240473 0.242989 0.253188 0.258264 0.261214 0.267150 0.275347 0.280680 0.284873 0.292087 0.297957 0.304024 0.310361 0.314014 0.324744 0.330486 0.335553 0.339721 0.343378 0.354583 0.360486 0.364237 0.376918 0.383806 0.400241 0.410430 0.415206 0.418044 0.424033 0.428977 0.438849 0.453916 0.457374 0.465122 0.472463 0.493142 0.497112 0.501592 0.510763 0.519340 0.522604 0.526462 0.538680 0.559024 0.584727 0.589282 0.593870 0.597213 0.608527 0.625378 0.639706 0.652238 0.660786 0.670005 0.693501 0.701215 0.721029 0.723267 0.753584 0.763183 0.773746 0.779988 0.794481 0.804062 0.815966 0.833477 0.852795 0.858785 0.886676 0.894270 0.901311 0.910047 0.928154 0.942611 0.963287 0.975368 0.982192 1.006617 1.028488 1.040964 1.056783 1.062154 1.080705 1.095296 1.119801 1.126882 1.145931 1.155404 1.163341 1.177416 1.184694 1.246521 1.250498 1.293857 1.430066 1.437261 1.505357 1.589165 1.673155 1.728724 4.567274 4.647370 4.713129 5.110919 5.127341 5.136427 5.141787 5.182340 5.233980 6.188028 6.423781 7.281109 7.398692 22.234890 22.452876 22.466127 22.483048 22.501642 22.540896 22.548374 22.561518 22.585285 22.654934 22.659884 22.758032 31.483330 41.415463 41.464484 41.520211 41.544601 166.559902 191.474260 191.594623</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="261">121.096123 121.096299 106.132690 29.118572 29.118236 29.116565 29.116736 22.043788 15.955488 15.955506 15.959000 15.957677 15.959356 15.951099 15.950992 15.958947 15.954659 15.954759 15.956176 15.956185 18.394153 18.393070 15.607860 17.454010 17.461040 17.475096 17.448733 17.469545 17.470061 14.672188 14.674607 14.676680 2.384504 2.664160 2.541419 2.676823 2.201151 1.525610 1.361319 1.067371 1.704297 1.922151 1.803341 2.065193 1.940252 1.865808 1.705550 1.495983 1.540696 1.634071 1.816822 1.730378 1.437119 1.472388 1.651476 1.347772 1.692592 1.380715 1.556408 1.274229 1.662497 1.455783 1.394334 1.471944 1.668620 1.794858 1.730316 1.754201 1.255809 1.660481 1.481106 1.136533 1.491281 1.442329 1.656735 1.977602 2.216029 1.912287 2.066757 1.347863 1.790501 2.059644 1.917324 0.924144 1.130277 2.113964 1.895320 1.862724 1.889694 1.934418 2.834225 1.663632 1.777271 2.463882 2.071842 1.737316 2.216472 2.383438 2.322741 0.405493 0.437935 0.640686 1.847073 1.614465 1.700068 1.920610 1.441309 1.968828 1.355594 1.307121 1.402809 1.315751 1.359277 1.302785 1.669586 1.440251 1.362524 1.331815 1.279652 1.561307 1.339320 1.167651 1.503572 1.689600 1.675493 1.441613 1.486377 1.569807 1.525061 1.420238 1.519823 1.382033 1.580422 1.467131 1.366943 1.644357 1.657298 1.763114 1.781636 1.985478 2.029566 1.692803 1.764851 1.574783 2.190711 1.925546 1.717901 1.547568 1.948884 1.958978 1.781734 1.927301 2.025163 1.851494 2.291510 2.032201 2.048833 2.011182 1.925242 1.799403 2.198681 2.074478 1.987895 1.944759 1.888526 2.061084 2.299565 2.243233 2.438860 2.470936 2.765419 2.541955 2.506268 3.107595 2.392414 2.577536 2.589730 2.538743 2.068775 2.138050 2.642060 2.708119 2.488557 2.800750 2.714873 2.672826 2.505580 2.447600 2.577788 2.641127 2.641478 2.702894 2.753230 2.842689 2.868710 2.914510 2.932487 2.881815 2.843308 2.896962 2.835191 2.807879 2.887735 2.823646 3.008869 3.079442 2.964928 2.915330 2.681227 2.696914 2.720156 2.741457 2.859902 2.949926 2.799520 2.764898 2.794618 3.081005 2.963172 2.782702 2.767322 2.948831 2.871493 4.135950 4.845520 5.113163 5.180285 5.226244 11.784151 11.510879 11.474425 13.811136 13.867848 13.837793 13.819297 13.813291 13.776964 23.482106 5.972889 29.540256 28.776293 57.409782 57.406373 57.399434 57.397022 57.391358 57.410510 57.403412 57.397283 57.379724 57.398438 57.393428 57.385691 80.073710 105.852010 105.849149 105.842994 105.841802 431.393406 494.983883 495.160834</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.954252902920D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12076.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Nov  7 21:02:46 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Br S S P O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.048130 0.154497 -0.202885 0.538652 -0.158524 -0.136458 -0.442097 -0.419709 -0.203505 -0.426665 0.280162 0.227380 0.040466 0.117319 -0.711306 -0.400883 -0.383208 -0.214414 -0.215161 -0.483868 -0.525652 0.351418 0.304692 0.337691 0.272163 0.270606 0.239981 0.240056 0.246112 0.237660 0.250339 0.233915 0.294113 0.238983</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="84">-18.78841 -18.78577 -14.07647 -10.04505 -10.04346 -10.00478 -9.96613 -9.95703 -9.95376 -9.95306 -9.95048 -9.94817 -9.94767 -9.94639 -9.94609 -7.71446 -7.67453 -6.47117 -5.73806 -5.73375 -5.72320 -5.70080 -5.68741 -5.68694 -4.68770 -4.68755 -4.68643 -1.00521 -0.98702 -0.96661 -0.93840 -0.90767 -0.82580 -0.77993 -0.74191 -0.72050 -0.72016 -0.69605 -0.65126 -0.63820 -0.63545 -0.63273 -0.62457 -0.57993 -0.56480 -0.53053 -0.52176 -0.49203 -0.47128 -0.46321 -0.45170 -0.44879 -0.43906 -0.42645 -0.42234 -0.41728 -0.41043 -0.40685 -0.40239 -0.39893 -0.39610 -0.39073 -0.38612 -0.38183 -0.37032 -0.35719 -0.35349 -0.34439 -0.34290 -0.32103 -0.30752 -0.29606 -0.27239 -0.26831 -0.26628 -0.26580 -0.25812 -0.25522 -0.24978 -0.24539 -0.24046 -0.23707 -0.22378 -0.21901</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="172">-0.13608 -0.11914 -0.09348 -0.07047 -0.04788 -0.03644 -0.03270 -0.01611 -0.00254 0.02259 0.04142 0.04431 0.05842 0.06294 0.07922 0.08267 0.08861 0.09358 0.09988 0.10380 0.10881 0.11490 0.12239 0.12624 0.13112 0.14060 0.15831 0.16265 0.16567 0.16778 0.17554 0.17669 0.18474 0.19117 0.19575 0.20956 0.22094 0.22498 0.23355 0.24047 0.24299 0.25319 0.25826 0.26121 0.26715 0.27535 0.28068 0.28487 0.29209 0.29796 0.30402 0.31036 0.31401 0.32474 0.33049 0.33555 0.33972 0.34338 0.35458 0.36049 0.36424 0.37692 0.38381 0.40024 0.41043 0.41521 0.41804 0.42403 0.42898 0.43885 0.45392 0.45737 0.46512 0.47246 0.49314 0.49711 0.50159 0.51076 0.51934 0.52260 0.52646 0.53868 0.55902 0.58473 0.58928 0.59387 0.59721 0.60853 0.62538 0.63971 0.65224 0.66079 0.67001 0.69350 0.70122 0.72103 0.72327 0.75358 0.76318 0.77375 0.77999 0.79448 0.80406 0.81597 0.83348 0.85280 0.85878 0.88668 0.89427 0.90131 0.91005 0.92815 0.94261 0.96329 0.97537 0.98219 1.00662 1.02849 1.04096 1.05678 1.06215 1.08070 1.09530 1.11980 1.12688 1.14593 1.15540 1.16334 1.17742 1.18469 1.24652 1.25050 1.29386 1.43007 1.43726 1.50536 1.58916 1.67316 1.72872 4.56727 4.64737 4.71313 5.11092 5.12734 5.13643 5.14179 5.18234 5.23398 6.18803 6.42378 7.28111 7.39869 22.23489 22.45288 22.46613 22.48305 22.50164 22.54090 22.54837 22.56152 22.58528 22.65493 22.65988 22.75803 31.48333 41.41546 41.46448 41.52021 41.54460 166.55990 191.47426 191.59462</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="261">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                     <module cmlx:templateRef="l601.grossorbpop">
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                               size="261">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   S  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   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Br S S P O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.89757821e-01 -7.40489031e-01 9.88256746e-01</array>
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               </property>
               <property dictRef="cc:forces">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">27.6386 -20.6592 -6.9794 -3.3492 -13.0848 -0.8051</array>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5387.6852 -3686.6260 -2306.3088 487.1569 747.9096 702.0388 -160.4888 920.0335 -174.5366 -1592.5080 -1270.4093 -891.5949 15.5954 255.7083 220.0133</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1970.2344748</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.114E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.771E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">20.5486419,-15.3595972,-5.1890446,-2.4900513,-9.7282265,-0.598541</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H13Br1N1O4P1S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4897578 -0.740489 0.9882567</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="0.56266905"
                        y3="3.75386469"
                        z3="0.24702429">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001406 -0.000009972 -0.000008973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000008994 -0.000023801 0.000019364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000017153 0.000035316 -0.000008232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000080830 -0.000005699 0.000008259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000008527 -0.000009069 0.000025043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000009051 -0.000049726 0.000066664</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000041229 -0.000007660 0.000034086</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000030953 0.000005957 -0.000028236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000059898 -0.000057802 0.000071799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000009026 -0.000011536 -0.000002735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000034476 -0.000026655 0.000027262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000016461 0.000009678 -0.000013475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000037977 0.000044973 -0.000095738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000092210 0.000078861 -0.000079814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000011469 0.000034137 -0.000035675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000010919 0.000004583 -0.000010604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003963 0.000001448 0.000009268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002707 0.000009453 -0.000006188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000008065 0.000004763 -0.000004337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000020172 -0.000009925 0.000016959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004142 -0.000015738 0.000029024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003219 0.000000235 0.000013749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000008597 -0.000011526 0.000008932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001192 -0.000001763 0.000001673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001408 0.000005787 -0.000002940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000956 -0.000000095 -0.000002605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002766 0.000007312 -0.000001547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000968 0.000003391 -0.000001632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000004394 -0.000000297 0.000001270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000005993 0.000002462 0.000000985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003429 -0.000004404 0.000001171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000006370 -0.000001059 0.000001570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000024173 0.000000034 -0.000022388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000009687 -0.000001663 -0.000011960</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="1.04370318"
                        y3="-0.12246134"
                        z3="-2.30433669"/>
                  <atom elementType="S"
                        id="a3"
                        x3="2.05904884"
                        y3="-3.44025556"
                        z3="-0.69117509"/>
                  <atom elementType="P"
                        id="a4"
                        x3="2.56917151"
                        y3="-1.55063842"
                        z3="-1.35363116"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.30542283"
                        y3="-0.38446553"
                        z3="1.78731382"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.08546479"
                        y3="1.45172334"
                        z3="-1.83450925"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.65902559"
                        y3="-1.46271385"
                        z3="-2.70561621"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.33831826"
                        y3="-0.51447532"
                        z3="-0.17669355"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.58577136"
                        y3="0.66594968"
                        z3="-0.15462655"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.68086438"
                        y3="1.00427569"
                        z3="-0.76815628"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.13833788"
                        y3="-0.2258676"
                        z3="1.33812379"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.85553225"
                        y3="0.3293174"
                        z3="0.24992383"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.67859723"
                        y3="-0.03335916"
                        z3="1.09384228"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.87836748"
                        y3="0.89593735"
                        z3="-0.72968586"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.79275607"
                        y3="2.43876156"
                        z3="-1.28843874"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.79746876"
                        y3="-0.83762649"
                        z3="2.41483131"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.2568043"
                        y3="0.29163865"
                        z3="0.20163016"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.2152558"
                        y3="-0.88004154"
                        z3="2.37590043"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.93350587"
                        y3="-0.32406802"
                        z3="1.28650678"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.69380814"
                        y3="-2.51556138"
                        z3="-2.84588088"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.51642474"
                        y3="-0.99885467"
                        z3="1.2208319"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.48557134"
                        y3="0.78338916"
                        z3="-0.04614794"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.80145708"
                        y3="2.62361055"
                        z3="-1.68071469"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.01060193"
                        y3="2.69855574"
                        z3="-2.01388045"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.23280749"
                        y3="-1.26563322"
                        z3="3.24872246"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.80032621"
                        y3="0.72255549"
                        z3="-0.64474956"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.76572306"
                        y3="-1.35013713"
                        z3="3.19759291"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.02749872"
                        y3="-0.37312478"
                        z3="1.28436066"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.24119684"
                        y3="-3.52260734"
                        z3="-2.79775971"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.46776645"
                        y3="-2.40715244"
                        z3="-2.06531776"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.12771644"
                        y3="-2.33528558"
                        z3="-3.84029555"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.05518822"
                        y3="-1.96175737"
                        z3="1.23455638"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.53921664"
                        y3="-1.09275105"
                        z3="1.72046284"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.11933466"
                        y3="-0.2078425"
                        z3="1.69219407"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">397.14046099999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H7BrNO2S.C2H6O2PS/c11-5-8(15)12-9(13)6-3-1-2-4-7(6)10(12)14;1-3-5(6)4-2/h1-4,8H,5H2;1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,15,11,12,10,13,14,1,9,5,6,2;20,21,7,8,4,3/E:(1,2)(3,4)(6,7)(9,10)(13,14);(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,13.1,14.1,15.1;6.1/rA:34BrS1S1PO1O1OONCC3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;;;s4;s4;;s2s9;;s11;s5s9s11;s6s9s12;s1s10;s11;s12;s16;s17s18;s7;s8;s10;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000202403</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H13BrNO4PS2)]</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="0.56267"
                        y3="3.75387"
                        z3="0.24702"/>
                  <atom elementType="S"
                        id="a2"
                        x3="1.0437"
                        y3="-0.12246"
                        z3="-2.30434"/>
                  <atom elementType="S"
                        id="a3"
                        x3="2.05905"
                        y3="-3.44026"
                        z3="-0.69118"/>
                  <atom elementType="P"
                        id="a4"
                        x3="2.56917"
                        y3="-1.55064"
                        z3="-1.35363"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.30542"
                        y3="-0.38447"
                        z3="1.78731"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.08547"
                        y3="1.45172"
                        z3="-1.83451"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.65903"
                        y3="-1.46271"
                        z3="-2.70562"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.33832"
                        y3="-0.51448"
                        z3="-0.17669"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.58577"
                        y3="0.66595"
                        z3="-0.15463"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.68086"
                        y3="1.00428"
                        z3="-0.76816"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.13834"
                        y3="-0.22587"
                        z3="1.33812"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.85553"
                        y3="0.32932"
                        z3="0.24992"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.6786"
                        y3="-0.03336"
                        z3="1.09384"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.87837"
                        y3="0.89594"
                        z3="-0.72969"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.79276"
                        y3="2.43876"
                        z3="-1.28844"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.79747"
                        y3="-0.83763"
                        z3="2.41483"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.2568"
                        y3="0.29164"
                        z3="0.20163"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.21526"
                        y3="-0.88004"
                        z3="2.3759"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.93351"
                        y3="-0.32407"
                        z3="1.28651"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.69381"
                        y3="-2.51556"
                        z3="-2.84588"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.51643"
                        y3="-0.99886"
                        z3="1.22083"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.48557"
                        y3="0.78339"
                        z3="-0.04615"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.80146"
                        y3="2.62361"
                        z3="-1.68072"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.0106"
                        y3="2.69856"
                        z3="-2.01388"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.23281"
                        y3="-1.26563"
                        z3="3.24872"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.80033"
                        y3="0.72256"
                        z3="-0.64475"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.76572"
                        y3="-1.35014"
                        z3="3.19759"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.0275"
                        y3="-0.37313"
                        z3="1.28436"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.2412"
                        y3="-3.52261"
                        z3="-2.79776"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.46777"
                        y3="-2.40715"
                        z3="-2.06532"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.12772"
                        y3="-2.33529"
                        z3="-3.8403"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.05519"
                        y3="-1.96176"
                        z3="1.23456"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.53922"
                        y3="-1.09275"
                        z3="1.72046"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.11934"
                        y3="-0.20784"
                        z3="1.69219"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <formula concise="C 12 H 13 Br 1 N 1 O 4 P 1 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">397.14046099999985</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/C10H7BrNO2S.C2H6O2PS/c11-5-8(15)12-9(13)6-3-1-2-4-7(6)10(12)14;1-3-5(6)4-2/h1-4,8H,5H2;1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,15,11,12,10,13,14,1,9,5,6,2;20,21,7,8,4,3/E:(1,2)(3,4)(6,7)(9,10)(13,14);(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,13.1,14.1,15.1;6.1/rA:34BrS1S1PO1O1OONCC3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;;;s4;s4;;s2s9;;s11;s5s9s11;s6s9s12;s1s10;s11;s12;s16;s17s18;s7;s8;s10;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/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-23788.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=000202403-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000202403</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">79 32 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">78.9183361 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">3 0 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000406 0.000099 0.092623 0.029579</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">-4.384602e-05</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">2122.0311795333</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">261</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">587</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">261</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">89</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">89</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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="0.562669"
                                 y3="3.753865"
                                 z3="0.247024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.043703"
                                 y3="-0.122461"
                                 z3="-2.304337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="2.059049"
                                 y3="-3.440256"
                                 z3="-0.691175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="2.569172"
                                 y3="-1.550638"
                                 z3="-1.353631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.305423"
                                 y3="-0.384466"
                                 z3="1.787314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.085465"
                                 y3="1.451723"
                                 z3="-1.834509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.659026"
                                 y3="-1.462714"
                                 z3="-2.705616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.338318"
                                 y3="-0.514475"
                                 z3="-0.176694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.585771"
                                 y3="0.66595"
                                 z3="-0.154627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.680864"
                                 y3="1.004276"
                                 z3="-0.768156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.138338"
                                 y3="-0.225868"
                                 z3="1.338124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.855532"
                                 y3="0.329317"
                                 z3="0.249924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.678597"
                                 y3="-0.033359"
                                 z3="1.093842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.878367"
                                 y3="0.895937"
                                 z3="-0.729686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.792756"
                                 y3="2.438762"
                                 z3="-1.288439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.797469"
                                 y3="-0.837626"
                                 z3="2.414831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.256804"
                                 y3="0.291639"
                                 z3="0.20163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.215256"
                                 y3="-0.880042"
                                 z3="2.3759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.933506"
                                 y3="-0.324068"
                                 z3="1.286507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.693808"
                                 y3="-2.515561"
                                 z3="-2.845881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.516425"
                                 y3="-0.998855"
                                 z3="1.220832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.485571"
                                 y3="0.783389"
                                 z3="-0.046148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.801457"
                                 y3="2.623611"
                                 z3="-1.680715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.010602"
                                 y3="2.698556"
                                 z3="-2.01388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.232807"
                                 y3="-1.265633"
                                 z3="3.248722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.800326"
                                 y3="0.722555"
                                 z3="-0.64475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.765723"
                                 y3="-1.350137"
                                 z3="3.197593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.027499"
                                 y3="-0.373125"
                                 z3="1.284361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.241197"
                                 y3="-3.522607"
                                 z3="-2.79776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.467766"
                                 y3="-2.407152"
                                 z3="-2.065318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.127716"
                                 y3="-2.335286"
                                 z3="-3.840296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.055188"
                                 y3="-1.961757"
                                 z3="1.234556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.539217"
                                 y3="-1.092751"
                                 z3="1.720463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.119335"
                                 y3="-0.207842"
                                 z3="1.692194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 13 Br 1 N 1 O 4 P 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">397.14046099999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7BrNO2S.C2H6O2PS/c11-5-8(15)12-9(13)6-3-1-2-4-7(6)10(12)14;1-3-5(6)4-2/h1-4,8H,5H2;1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,15,11,12,10,13,14,1,9,5,6,2;20,21,7,8,4,3/E:(1,2)(3,4)(6,7)(9,10)(13,14);(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,13.1,14.1,15.1;6.1/rA:34BrS1S1PO1O1OONCC3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;;;s4;s4;;s2s9;;s11;s5s9s11;s6s9s12;s1s10;s11;s12;s16;s17s18;s7;s8;s10;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 4.665484 0.000000 7.407749 3.826354 0.000000 5.892869 2.295776 2.066332 0.000000 4.423172 4.165971 4.307663 4.043520 0.000000 4.079859 3.534188 6.512731 5.559772 4.712275 0.000000 6.746718 2.966010 3.244776 1.738786 5.709264 6.500150 0.000000 5.109060 3.153696 3.234411 1.746539 3.615616 6.002642 2.719827 0.000000 3.318954 2.810343 4.913643 4.037888 2.380911 2.385063 5.390460 4.097849 0.000000 2.933394 1.939340 4.653943 3.230491 2.932573 2.998315 4.325418 3.117450 1.447497 0.000000 4.931958 4.837727 5.662897 5.582223 2.489758 3.589249 7.175726 5.689616 2.331118 3.727944 0.000000 4.838557 4.683203 6.264859 5.960959 3.586738 2.489510 7.374690 6.265602 2.329978 3.741411 1.416608 0.000000 4.074421 3.810758 4.721010 4.340537 1.253984 3.572112 5.940868 4.240441 1.433989 2.528212 1.492507 2.362790 0.000000 3.883345 3.472053 5.857243 5.114258 3.569826 1.253962 6.334845 5.432206 1.433315 2.561812 2.366827 1.495174 2.372402 0.000000 2.034719 2.766747 6.043432 4.367518 4.203376 3.091374 5.044344 4.054315 2.515696 1.530021 4.752936 4.486237 3.735174 3.134870 0.000000 6.088654 6.126713 6.325087 6.596251 3.197979 4.879033 8.264142 6.668456 3.708701 5.061898 1.402854 2.460071 2.623257 3.706478 6.110535 0.000000 5.934340 5.877646 7.390138 7.239252 4.877031 3.194741 8.613373 7.647145 3.707224 5.082214 2.459132 1.402610 3.702058 2.624783 5.685816 2.881520 0.000000 6.988117 7.080621 7.438316 7.770944 4.585692 5.263144 9.389655 7.981595 4.686877 6.116186 2.412159 2.798423 3.855970 4.273151 7.037189 1.418956 2.470225 0.000000 6.922283 6.975803 7.906812 8.047669 5.263158 4.583177 9.542807 8.402398 4.686129 6.124319 2.797369 2.412342 4.269178 3.858409 6.859567 2.469719 1.419147 1.418368 0.000000 8.120226 4.398121 3.527006 2.769831 6.728000 7.919644 1.482881 3.600869 6.725981 5.727994 8.332275 8.641173 7.109534 7.701304 6.495317 9.306438 9.863121 10.455302 10.703478 0.000000 5.679905 4.394228 3.426391 2.798144 3.317968 6.835321 3.956323 1.489773 4.635890 4.001126 5.708556 6.580922 4.306567 6.041402 5.052922 6.427821 7.945265 7.818388 8.477086 4.497197 0.000000 3.124328 2.472899 4.310930 2.886414 2.473503 4.049346 4.103859 2.265870 2.077503 1.103467 4.008432 4.374816 2.578813 3.434526 2.182553 5.198898 5.768716 6.413482 6.648833 5.386498 2.984292 0.000000 2.555044 2.916163 6.149474 4.256844 4.828444 4.062651 4.604241 3.804156 3.443870 2.170424 5.723190 5.538835 4.572562 4.174975 1.097965 7.064261 6.758982 8.058073 7.927985 6.011189 4.947964 2.481534 0.000000 2.555414 3.018244 6.605354 5.003784 4.903164 2.445458 5.577245 4.977199 2.818505 2.207185 4.940256 4.353484 4.194793 2.909775 1.097963 6.324818 5.377033 7.066428 6.668809 7.057738 6.035313 3.116948 1.823123 0.000000 6.482302 6.548192 6.218666 6.657468 3.058559 5.765845 8.378943 6.582944 4.245766 5.456856 2.177251 3.453178 2.928750 4.541557 6.592602 1.094261 3.975730 2.200137 3.468517 9.310451 6.102227 5.374104 7.463300 6.960076 0.000000 6.224614 6.133592 8.023850 7.744638 5.762734 3.052488 8.976815 8.245414 4.243336 5.489812 3.452170 2.176534 4.536822 2.928331 5.885768 3.975756 1.094287 3.469143 2.200661 10.269808 8.695516 6.314628 6.947717 5.378115 5.069928 0.000000 7.946600 8.094928 8.128261 8.634496 5.351442 6.352657 10.287708 8.818142 5.724857 7.136928 3.409510 3.893347 4.781660 5.367047 8.085600 2.179314 3.454015 1.095072 2.175596 11.285589 8.522028 7.358836 9.094857 8.146450 2.534841 4.365873 0.000000 7.844643 7.933693 8.871431 9.069084 6.352873 5.347621 10.532611 9.480147 5.723877 7.149279 3.892319 3.409525 5.363067 4.783534 7.812931 3.453522 2.179353 2.175465 1.095094 11.687402 9.564625 7.717124 8.891831 7.534738 4.365200 2.535338 2.491403 0.000000 8.703409 4.693445 3.034181 2.961391 6.808902 8.105459 2.142562 4.090726 6.915908 6.106385 8.286887 8.630716 7.178007 7.826208 7.050370 9.160952 9.785746 10.259703 10.539785 1.105131 4.800385 5.805725 6.706424 7.564078 9.141477 10.217925 11.035782 11.490390 0.000000 8.207620 4.984905 3.817712 3.105151 6.751579 8.485015 2.138571 3.418139 7.052660 6.019543 8.613608 9.062334 7.307049 8.164556 6.778063 9.531488 10.343587 10.761849 11.124766 1.104555 4.073060 5.487666 6.236852 7.473389 9.425546 10.828056 11.555943 12.144906 1.812507 0.000000 8.638495 4.892333 4.533722 3.653125 7.663563 8.390149 2.050837 4.465342 7.432059 6.353362 9.168491 9.357471 7.959765 8.318768 6.935084 10.206770 10.550219 11.315916 11.469843 1.099835 5.476981 6.114484 6.349681 7.406768 10.275000 10.868667 12.181237 12.431855 1.811775 1.808686 0.000000 6.770616 4.997581 3.143083 3.012636 4.105378 7.666722 3.991359 2.144797 5.511186 4.918767 6.433024 7.346875 5.113437 6.872535 6.031047 7.043836 8.673750 8.418611 9.136813 4.167073 1.103465 3.972274 5.882492 6.973488 6.639302 9.442322 9.057376 10.207194 4.327866 3.617032 5.200381 0.000000 5.437596 4.401936 3.399609 3.108152 2.344349 6.363950 4.580504 2.138263 4.046547 3.747562 4.772545 5.769582 3.445184 5.428919 4.957338 5.387713 7.099950 6.789532 7.524678 5.245774 1.101537 2.784059 5.091527 5.891793 5.013749 7.922024 7.457232 8.607942 5.405116 4.963485 6.258295 1.813683 0.000000 5.516658 5.043715 4.513726 3.671942 3.819184 7.327437 4.596447 2.048598 5.129550 4.398367 6.267708 7.142650 4.838246 6.561727 5.191803 6.982908 8.522380 8.389560 9.062672 5.123447 1.100629 3.307731 4.976565 6.250106 6.625059 9.267540 9.083794 10.156372 5.582312 4.557864 6.012595 1.813771 1.811253 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H13BrNO4PS2</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="-1.378938"
                                 y3="3.289256"
                                 z3="0.649974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="1.396126"
                                 y3="0.304573"
                                 z3="-1.621022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="3.001145"
                                 y3="-2.666212"
                                 z3="0.178792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a4"
                                 x3="2.933695"
                                 y3="-0.635832"
                                 z3="-0.199014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.52393"
                                 y3="-0.87131"
                                 z3="1.884116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.055324"
                                 y3="0.583914"
                                 z3="-2.328091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="4.293214"
                                 y3="0.049869"
                                 z3="-1.038595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="2.79407"
                                 y3="0.394259"
                                 z3="1.204488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-1.035299"
                                 y3="0.106401"
                                 z3="-0.225698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.128663"
                                 y3="0.962842"
                                 z3="-0.309055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.529025"
                                 y3="-1.505721"
                                 z3="0.551447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.989492"
                                 y3="-1.064864"
                                 z3="-0.713619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.268362"
                                 y3="-0.777197"
                                 z3="0.879408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.037816"
                                 y3="-0.038685"
                                 z3="-1.23975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.152847"
                                 y3="2.410731"
                                 z3="-0.715667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.223402"
                                 y3="-2.478311"
                                 z3="1.286232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.160549"
                                 y3="-1.581821"
                                 z3="-1.286941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.409971"
                                 y3="-3.006961"
                                 z3="0.715252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.871244"
                                 y3="-2.565549"
                                 z3="-0.551299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.635008"
                                 y3="-0.535835"
                                 z3="-0.803062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.659844"
                                 y3="-0.220996"
                                 z3="2.554625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.659314"
                                 y3="0.921368"
                                 z3="0.657552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.774082"
                                 y3="2.99886"
                                 z3="-0.694802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.678013"
                                 y3="2.496539"
                                 z3="-1.676062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.856624"
                                 y3="-2.813235"
                                 z3="2.261274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.506081"
                                 y3="-1.234756"
                                 z3="-2.26552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.979341"
                                 y3="-3.768773"
                                 z3="1.258061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.789981"
                                 y3="-2.993131"
                                 z3="-0.966423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.619348"
                                 y3="-1.630748"
                                 z3="-0.952174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.992251"
                                 y3="-0.294086"
                                 z3="0.213785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.274909"
                                 y3="-0.053513"
                                 z3="-1.556406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.489189"
                                 y3="-0.922717"
                                 z3="2.748035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.688389"
                                 y3="-0.731974"
                                 z3="2.647138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.71164"
                                 y3="0.641456"
                                 z3="3.236446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a28" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a20 a30" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 13 Br 1 N 1 O 4 P 1 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">397.14046099999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H7BrNO2S.C2H6O2PS/c11-5-8(15)12-9(13)6-3-1-2-4-7(6)10(12)14;1-3-5(6)4-2/h1-4,8H,5H2;1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,15,11,12,10,13,14,1,9,5,6,2;20,21,7,8,4,3/E:(1,2)(3,4)(6,7)(9,10)(13,14);(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,13.1,14.1,15.1;6.1/rA:34BrS1S1PO1O1OONCC3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;;;s4;s4;;s2s9;;s11;s5s9s11;s6s9s12;s1s10;s11;s12;s16;s17s18;s7;s8;s10;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2387111 0.1405738 0.1085749</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= 13366 NPrTT= 65082 LenC2= 11320 LenP2D= 33900.</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= 261 RedAO= T EigKep= 6.74D-04 NBF= 261</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 261 1.00D-06 EigRej= -1.00D+00 NBFU= 261</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= 247 248 248 248 248 MxSgAt= 34 MxSgA2= 34.</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">-1969.75841656342</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1969.03344211602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.724974447404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1969.08043896413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046996848114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1969.79930864713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.718869682993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.17687718411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.377568536988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.16651329322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.010363890896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.22440545209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057892158877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.23340142080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008995968710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.23409415403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000692733228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.23423003874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000135884705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.23425572881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025690075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.23425662341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000894594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.23425746381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000840402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.23425761647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000152662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.23425764228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.23425765079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.23425765282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.23425765300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1970.23425765304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1970.23425765</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.954253983497e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.887169172524e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.840649751841e+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=593748106.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      226537 IEndB=      226537 NGot=   939524096 MDV=   354768224</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   354768224 LenY=   354699662</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=  34191 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523491 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=593532045.</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= 34191 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">103 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 5.84D+02 1.14D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 103 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 3.83D+02 3.70D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 2.23D+00 2.44D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 1.62D-03 4.11D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 4.04D-07 5.32D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 3.00D-11 6.21D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 5.11D-15 1.12D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 518 with 105 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 238.18 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">289.814 3.986 225.791 4.274 -19.093 198.929</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">469.871 -2.501 495.060 42.456 -102.666 499.176</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">PT3311.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Nov  7 21:16:57 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-88.11458 -88.07402 -76.50076 -18.80929 -18.80615 -18.78839 -18.78577 -14.07647 -10.04503 -10.04346 -10.00478 -9.96613 -9.95704 -9.95375 -9.95305 -9.95050 -9.94817 -9.94767 -9.94639 -9.94609 -7.71444 -7.67450 -6.47115 -5.73803 -5.73373 -5.72316 -5.70077 -5.68737 -5.68690 -4.68768 -4.68753 -4.68641 -1.00520 -0.98701 -0.96662 -0.93842 -0.90767 -0.82581 -0.77993 -0.74191 -0.72049 -0.72016 -0.69605 -0.65125 -0.63820 -0.63545 -0.63275 -0.62457 -0.57993 -0.56480 -0.53054 -0.52177 -0.49203 -0.47129 -0.46321 -0.45170 -0.44879 -0.43906 -0.42644 -0.42234 -0.41728 -0.41043 -0.40686 -0.40239 -0.39893 -0.39611 -0.39073 -0.38613 -0.38183 -0.37031 -0.35718 -0.35348 -0.34439 -0.34289 -0.32102 -0.30753 -0.29606 -0.27239 -0.26831 -0.26628 -0.26579 -0.25812 -0.25522 -0.24976 -0.24539 -0.24046 -0.23704 -0.22375 -0.21900</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="172">-0.13608 -0.11915 -0.09347 -0.07046 -0.04785 -0.03642 -0.03269 -0.01608 -0.00255 0.02260 0.04140 0.04425 0.05843 0.06296 0.07924 0.08271 0.08862 0.09358 0.09990 0.10382 0.10882 0.11494 0.12241 0.12626 0.13112 0.14060 0.15832 0.16266 0.16567 0.16778 0.17556 0.17671 0.18474 0.19117 0.19577 0.20957 0.22109 0.22498 0.23356 0.24048 0.24305 0.25325 0.25832 0.26125 0.26723 0.27537 0.28071 0.28492 0.29208 0.29799 0.30403 0.31035 0.31404 0.32480 0.33057 0.33555 0.33974 0.34336 0.35457 0.36052 0.36425 0.37689 0.38393 0.40025 0.41042 0.41521 0.41805 0.42405 0.42900 0.43888 0.45392 0.45740 0.46513 0.47250 0.49318 0.49715 0.50156 0.51084 0.51933 0.52259 0.52650 0.53872 0.55900 0.58471 0.58928 0.59386 0.59722 0.60854 0.62537 0.63969 0.65221 0.66084 0.67001 0.69348 0.70123 0.72103 0.72326 0.75364 0.76314 0.77374 0.78000 0.79447 0.80404 0.81597 0.83349 0.85280 0.85879 0.88668 0.89427 0.90132 0.91006 0.92815 0.94262 0.96332 0.97541 0.98224 1.00661 1.02853 1.04101 1.05679 1.06215 1.08072 1.09535 1.11988 1.12690 1.14600 1.15546 1.16339 1.17743 1.18474 1.24652 1.25049 1.29386 1.43004 1.43726 1.50534 1.58915 1.67318 1.72876 4.56730 4.64740 4.71311 5.11092 5.12735 5.13647 5.14179 5.18237 5.23400 6.18805 6.42382 7.28113 7.39870 22.23489 22.45288 22.46612 22.48305 22.50163 22.54091 22.54837 22.56152 22.58528 22.65494 22.65989 22.75804 31.48334 41.41546 41.46448 41.52022 41.54461 166.55993 191.47430 191.59465</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">Br S S P O O O O N C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">-0.006106 0.122322 -0.228639 0.588135 -0.209691 -0.194588 -0.442061 -0.463105 -0.173992 -0.482434 0.192091 0.197278 0.139447 0.152547 -0.638637 -0.350602 -0.348563 -0.207820 -0.206892 -0.479300 -0.504820 0.380986 0.312221 0.331270 0.271049 0.272229 0.242012 0.242035 0.245010 0.231707 0.249919 0.232363 0.290385 0.244245</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Br S S P O O O O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.006106 0.122322 -0.228639 0.588135 -0.209691 -0.194588 -0.442061 -0.463105 -0.173992 -0.101448 0.192091 0.197278 0.139447 0.152547 0.004853 -0.079553 -0.076334 0.034193 0.035143 0.247336 0.262173</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">-4.68914503e-01 -1.01763501e+00 7.14307096e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.89813763e+02 3.98603672e+00 2.25791434e+02 4.27447201e+00 -1.90927480e+01 1.98929054e+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">-14.8058 -11.8862 -5.9112 -5.4955 -0.0016 -0.0013 -0.0004 20.6202 31.1363</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="96">-11.9301 18.7758 31.0449 33.5248 44.7462 63.7741 88.5949 95.0926 101.5756 112.8809 118.8929 128.9533 133.5784 140.3481 154.1806 167.2325 177.4237 184.8796 195.8818 242.9143 252.2348 258.5598 300.9389 330.8526 350.0956 360.4152 401.8979 417.2061 437.4591 454.2314 511.0349 524.7533 528.7619 574.8443 583.7688 638.9601 655.0852 658.4833 663.5486 694.1362 699.9425 728.5392 788.8736 799.3696 853.9929 867.9776 908.0105 934.7928 948.7597 955.2801 976.2727 1008.3580 1012.6590 1043.0124 1074.8138 1077.5771 1103.8143 1117.9309 1125.3960 1127.1098 1167.5824 1172.9330 1174.7024 1207.7131 1233.1314 1259.5483 1285.5219 1328.0464 1355.1892 1418.6455 1419.5320 1423.9325 1436.8811 1453.0852 1454.1953 1455.6369 1456.0659 1464.8630 1475.2725 1615.3334 1618.3369 1632.7585 1682.3483 2983.0739 2999.1987 3054.7086 3085.8478 3087.1624 3114.1952 3131.5276 3134.9134 3142.7801 3156.1947 3167.7340 3177.2287 3180.6336</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">6.0179 7.5671 9.4016 9.0963 4.6564 4.6088 7.9228 1.5230 2.1848 6.9872 3.0015 2.8220 2.0391 4.7998 8.1521 5.2793 3.1685 7.6216 5.7412 9.2563 7.2179 10.8587 7.0494 11.1732 7.8478 5.3720 3.3756 8.7021 5.0334 4.8148 4.8019 9.3330 9.6796 7.5402 9.1326 11.9867 7.8892 4.8983 8.4690 5.8364 5.6610 2.8723 5.0837 1.7937 3.2196 3.4135 1.4105 11.1307 2.8259 10.8106 1.4147 1.3547 2.1786 2.3013 2.9917 3.4325 1.2431 1.2633 1.2950 1.2500 1.3447 1.6682 1.3571 1.9993 1.4978 1.2759 1.4988 7.4103 1.3298 5.7427 1.1237 1.1141 1.1020 1.0611 1.0584 2.5770 2.6198 1.0522 1.0543 7.7193 7.7656 11.6272 12.1623 1.0297 1.0285 1.0857 1.1054 1.0562 1.1048 1.1026 1.1056 1.0866 1.0907 1.0957 1.1004 1.1124</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0005 0.0016 0.0053 0.0060 0.0055 0.0110 0.0366 0.0081 0.0133 0.0525 0.0250 0.0276 0.0214 0.0557 0.1142 0.0870 0.0588 0.1535 0.1298 0.3218 0.2706 0.4277 0.3761 0.7206 0.5667 0.4111 0.3212 0.8924 0.5675 0.5853 0.7389 1.5142 1.5945 1.4680 1.8337 2.8834 1.9947 1.2514 2.1970 1.6569 1.6341 0.8982 1.8640 0.6753 1.3834 1.5152 0.6852 5.7307 1.4987 5.8125 0.7944 0.8116 1.3163 1.4751 2.0363 2.3483 0.8924 0.9302 0.9663 0.9356 1.0801 1.3523 1.1033 1.7181 1.3419 1.1926 1.4593 7.7004 1.4389 6.8094 1.3341 1.3309 1.3405 1.3201 1.3186 3.2172 3.2725 1.3303 1.3520 11.8673 11.9830 18.2628 20.2814 5.3987 5.4506 5.9692 6.2020 5.9308 6.3127 6.3705 6.4020 6.3236 6.4017 6.4781 6.5450 6.6304</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">1.0654 0.1093 0.3494 0.3652 3.5472 1.6995 1.2629 0.7958 1.8208 0.7911 3.1302 3.1712 2.0960 0.1887 4.0811 4.1633 9.0904 0.6879 13.1611 4.8688 1.8632 6.6174 18.3828 7.9441 11.5706 3.2897 8.6638 40.0248 15.6316 0.3971 12.6094 55.4062 145.1950 62.5759 21.6275 84.7105 20.2661 0.1784 90.7890 5.7347 9.7547 100.2891 0.2651 19.7506 23.7587 10.6040 0.0190 108.1608 36.0405 174.6934 1.5686 0.0029 4.1112 68.9224 0.4548 16.1650 0.2585 1.0158 0.3149 4.3758 10.9908 1.4160 2.7292 4.9226 25.4568 37.1452 0.9537 553.9385 10.4485 4.2989 2.0862 14.2700 38.8912 6.3198 17.9433 9.5932 3.9465 20.0576 15.2856 1.4293 51.8597 318.0314 80.8393 52.5319 47.2177 11.9482 25.4989 3.9452 6.4939 9.4263 3.9804 1.6895 4.8609 4.1136 19.8165 0.9290</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">35 16 16 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.58" size="3">0.000002935 0.000013550 0.000014594</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">-0.000018038 -0.000004253 -0.000005717</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.61" size="3">-0.000005387 0.000001947 -0.000006217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.62" size="3">0.000049012 0.000043048 0.000018138</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.63" size="3">0.000070314 -0.000023580 -0.000057377</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.64" size="3">0.000001368 0.000000502 0.000006676</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.65" size="3">-0.000088239 -0.000030226 -0.000065791</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.66" size="3">-0.000025802 0.000039084 0.000027332</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.67" size="3">0.000020718 -0.000016555 -0.000009727</array>
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                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="1.043703"
                        y3="-0.122461"
                        z3="-2.304337"/>
                  <atom elementType="S"
                        id="a3"
                        x3="2.059049"
                        y3="-3.440256"
                        z3="-0.691175"/>
                  <atom elementType="P"
                        id="a4"
                        x3="2.569172"
                        y3="-1.550638"
                        z3="-1.353631"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.305423"
                        y3="-0.384466"
                        z3="1.787314"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.085465"
                        y3="1.451723"
                        z3="-1.834509"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.659026"
                        y3="-1.462714"
                        z3="-2.705616"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.338318"
                        y3="-0.514475"
                        z3="-0.176694"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.585771"
                        y3="0.66595"
                        z3="-0.154627"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.680864"
                        y3="1.004276"
                        z3="-0.768156"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.138338"
                        y3="-0.225868"
                        z3="1.338124"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.855532"
                        y3="0.329317"
                        z3="0.249924"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.678597"
                        y3="-0.033359"
                        z3="1.093842"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.878367"
                        y3="0.895937"
                        z3="-0.729686"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.792756"
                        y3="2.438762"
                        z3="-1.288439"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.797469"
                        y3="-0.837626"
                        z3="2.414831"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.256804"
                        y3="0.291639"
                        z3="0.20163"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.215256"
                        y3="-0.880042"
                        z3="2.3759"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.933506"
                        y3="-0.324068"
                        z3="1.286507"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.693808"
                        y3="-2.515561"
                        z3="-2.845881"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.516425"
                        y3="-0.998855"
                        z3="1.220832"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.485571"
                        y3="0.783389"
                        z3="-0.046148"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.801457"
                        y3="2.623611"
                        z3="-1.680715"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.010602"
                        y3="2.698556"
                        z3="-2.01388"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.232807"
                        y3="-1.265633"
                        z3="3.248722"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.800326"
                        y3="0.722555"
                        z3="-0.64475"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.765723"
                        y3="-1.350137"
                        z3="3.197593"/>
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                        id="a28"
                        x3="-6.027499"
                        y3="-0.373125"
                        z3="1.284361"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.241197"
                        y3="-3.522607"
                        z3="-2.79776"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.467766"
                        y3="-2.407152"
                        z3="-2.065318"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.127716"
                        y3="-2.335286"
                        z3="-3.840296"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.055188"
                        y3="-1.961757"
                        z3="1.234556"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.539217"
                        y3="-1.092751"
                        z3="1.720463"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.119335"
                        y3="-0.207842"
                        z3="1.692194"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a20 a30" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">397.14046099999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H7BrNO2S.C2H6O2PS/c11-5-8(15)12-9(13)6-3-1-2-4-7(6)10(12)14;1-3-5(6)4-2/h1-4,8H,5H2;1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,16,17,15,11,12,10,13,14,1,9,5,6,2;20,21,7,8,4,3/E:(1,2)(3,4)(6,7)(9,10)(13,14);(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,10.3,13.1,14.1,15.1;6.1/rA:34BrS1S1PO1O1OONCC3C3C3C3CC3C3C3C3CCHHHHHHHHHHHHH/rB:;;s3;;;s4;s4;;s2s9;;s11;s5s9s11;s6s9s12;s1s10;s11;s12;s16;s17s18;s7;s8;s10;s15;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
