<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000221862</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Dec-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="S"
                        id="a1"
                        x3="2.56018"
                        y3="-0.00511"
                        z3="-1.13059"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.53922"
                        y3="-0.12846"
                        z3="0.24445"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.27821"
                        y3="1.27203"
                        z3="-1.73002"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.37357"
                        y3="-1.22045"
                        z3="-1.86938"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.60817"
                        y3="-0.02263"
                        z3="0.12735"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.08627"
                        y3="0.00517"
                        z3="0.12106"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.16817"
                        y3="-0.08054"
                        z3="0.13057"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.05609"
                        y3="0.00559"
                        z3="-0.29214"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.88383"
                        y3="0.78307"
                        z3="-0.76629"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.92306"
                        y3="-0.85642"
                        z3="1.02897"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.48835"
                        y3="0.76706"
                        z3="-0.77027"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.5307"
                        y3="-0.89672"
                        z3="1.03575"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.79114"
                        y3="0.33009"
                        z3="1.29131"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.79181"
                        y3="-0.29351"
                        z3="-1.05582"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.71884"
                        y3="-1.20029"
                        z3="-0.03265"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.60886"
                        y3="1.21975"
                        z3="0.13315"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-6.18796"
                        y3="0.35628"
                        z3="1.28084"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-6.18861"
                        y3="-0.26767"
                        z3="-1.0584"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.93676"
                        y3="-1.19152"
                        z3="0.65216"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.82688"
                        y3="1.22772"
                        z3="0.81793"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-6.88885"
                        y3="0.05733"
                        z3="0.10798"/>
                  <atom elementType="C"
                        id="a22"
                        x3="6.48858"
                        y3="0.02219"
                        z3="1.07798"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.41546"
                        y3="1.43602"
                        z3="-1.45997"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.48656"
                        y3="-1.48321"
                        z3="1.72076"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.06938"
                        y3="1.4136"
                        z3="-1.45403"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.01944"
                        y3="-1.53739"
                        z3="1.72046"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.2469"
                        y3="0.5687"
                        z3="2.20334"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.24803"
                        y3="-0.55212"
                        z3="-1.9631"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.2885"
                        y3="-2.15044"
                        z3="-0.37027"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.09276"
                        y3="2.16433"
                        z3="-0.07451"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.73167"
                        y3="0.61134"
                        z3="2.18888"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.73282"
                        y3="-0.50225"
                        z3="-1.97178"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.45462"
                        y3="-2.12865"
                        z3="0.85443"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.25916"
                        y3="2.17148"
                        z3="1.14929"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.97648"
                        y3="0.07765"
                        z3="0.10279"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.43907"
                        y3="0.0286"
                        z3="1.61458"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <formula concise="C18H14O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.2557999999998</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/C18H14O3S/c19-22(20,18-9-5-2-6-10-18)21-17-13-11-16(12-14-17)15-7-3-1-4-8-15/h1-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,18,19,20,13,14,15,16,9,10,11,12,6,5,7,8,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:36SOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s2;s1;s5;s5;s7s9;s7s10;s6;s6;s8;s8;s13;s14;s15;s16;s17s18;s19s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/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-9199.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=000221862.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000221862</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">32 16 16 16 12 12 12 12 12 12 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 0 0 0 0 0 0 0 0 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 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="38">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 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 1 2 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 3 4 8 7 6 9 10 13 14 11 12 15 16 11 23 12 24 25 26 17 27 18 28 19 29 20 30 21 31 21 32 22 33 22 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.7171 1.4387 1.4345 1.7149 1.3766 1.4784 1.4044 1.4062 1.4042 1.4043 1.4003 1.405 1.4003 1.4002 1.3956 1.0909 1.393 1.0904 1.0939 1.0872 1.3971 1.0885 1.397 1.0889 1.3973 1.0963 1.3973 1.0962 1.3987 1.0887 1.3987 1.0888 1.3996 1.0896 1.3996 1.0897 1.0878 1.0915</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">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 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">2 2 2 3 3 4 1 6 6 9 5 5 13 2 2 11 1 1 15 5 5 11 5 5 12 7 7 9 7 7 10 6 6 17 6 6 18 8 8 19 8 8 20 13 13 21 14 14 21 15 15 22 16 16 22 17 17 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">3 4 8 4 8 8 7 9 10 10 13 14 14 11 12 12 15 16 16 11 23 23 12 24 24 9 25 25 10 26 26 17 27 27 18 28 28 19 29 29 20 30 30 21 31 31 21 32 32 22 33 33 22 34 34 18 35 35 20 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">106.3133 105.9155 97.3302 120.7979 111.6621 111.7509 121.5641 120.1436 120.0649 119.7915 120.1769 120.1249 119.6982 122.7671 114.9546 122.2 119.8745 119.886 120.2394 120.7273 119.7763 119.4941 120.4815 119.7239 119.7917 118.2883 121.387 120.3197 118.5073 119.7619 121.7307 119.9965 119.8666 120.1353 119.996 119.8604 120.1421 119.8659 120.232 119.901 119.8615 120.2495 119.888 120.218 119.8321 119.9499 120.2189 119.8218 119.9593 119.8817 119.9891 120.1292 119.8851 119.984 120.1308 119.8723 120.0678 120.0599 120.2662 119.8668 119.8669</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">3 4 8 2 2 3 3 4 4 1 1 9 9 10 10 6 6 10 10 6 6 9 9 5 5 14 14 5 5 13 13 2 2 12 12 2 2 11 11 1 1 16 16 1 1 15 15 5 5 23 23 5 5 24 24 6 6 27 27 6 6 28 28 8 8 29 29 8 8 30 30 13 13 31 31 14 14 32 32 15 15 33 33 16 16 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">2 2 2 8 8 8 8 8 8 7 7 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">7 7 7 15 16 15 16 15 16 11 12 13 14 13 14 11 23 11 23 12 24 12 24 17 27 17 27 18 28 18 28 9 25 9 25 10 26 10 26 19 29 19 29 20 30 20 30 7 25 7 25 7 26 7 26 21 31 21 31 21 32 21 32 22 33 22 33 22 34 22 34 18 35 18 35 17 35 17 35 20 36 20 36 19 36 19 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">60.1034 -69.5551 175.2816 90.5068 -89.349 -158.6496 21.4946 -19.9191 160.2251 -38.1825 144.9738 -122.7111 57.2941 57.2808 -122.714 179.959 0.5004 -0.0329 -179.4915 179.5301 0.1474 -0.478 -179.8608 179.9489 0.4214 -0.0563 -179.5838 179.9392 0.3913 -0.0556 -179.6035 -177.1932 1.9931 -0.5752 178.6111 176.944 -2.9174 0.0804 -179.781 -179.9109 0.4637 -0.0556 -179.681 179.911 -0.4655 0.0557 179.6792 0.5447 -178.6506 -179.9952 0.8095 0.451 -179.6905 179.8333 -0.3082 0.1137 -179.8234 179.6399 -0.2972 0.1108 -179.8414 179.6574 -0.2948 0.1009 -179.9488 179.7276 -0.322 -0.1011 179.9644 -179.7261 0.3395 -0.0588 179.9493 179.8783 -0.1136 -0.0538 179.9381 179.8984 -0.1097 -0.1472 179.8839 179.9026 -0.0664 0.1473 -179.8838 -179.9184 0.0506</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">196</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 13530 NPrTT= 69138 LenC2= 10802 LenP2D= 33775.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 256 RedAO= T EigKep= 6.26D-04 NBF= 256</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</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 20 out of a maximum of 196</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="102">0.00128 0.00705 0.01065 0.01317 0.01729 0.01844 0.01904 0.02032 0.02050 0.02061 0.02076 0.02079 0.02082 0.02088 0.02094 0.02094 0.02100 0.02105 0.02106 0.02107 0.02110 0.02112 0.02112 0.02115 0.02118 0.02119 0.02124 0.02131 0.02140 0.02247 0.02395 0.03989 0.04996 0.11233 0.14590 0.15266 0.15724 0.15971 0.15986 0.15989 0.15997 0.15999 0.16000 0.16001 0.16002 0.16007 0.16039 0.16105 0.16134 0.16788 0.18665 0.20687 0.21983 0.21997 0.22018 0.22021 0.22119 0.23527 0.23813 0.23939 0.24873 0.24887 0.25403 0.25716 0.28202 0.28959 0.34091 0.34102 0.34338 0.34641 0.34751 0.34787 0.34849 0.34856 0.34941 0.34961 0.34975 0.35028 0.35063 0.35110 0.36042 0.39531 0.41470 0.41646 0.41693 0.41839 0.42043 0.43189 0.45018 0.45370 0.45477 0.45668 0.45731 0.45789 0.45902 0.45988 0.46043 0.46117 0.46758 0.51430 0.61602 1.01289</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.45161372D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00234162 0.00000183 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000096 0.00000038 0.00000038</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="186">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 R36 R37 R38 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 A61 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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="186">3.89119 3.07815 3.07886 3.54943 2.60202 2.81065 2.69821 2.69742 2.69142 2.69135 2.69563 2.69548 2.65366 2.65372 2.65129 2.06942 2.65153 2.06951 2.06842 2.06827 2.66488 2.07065 2.66478 2.07054 2.67175 2.06807 2.67203 2.06807 2.67313 2.07047 2.67332 2.07038 2.67429 2.06880 2.67413 2.06883 2.07017 2.06980 1.91565 1.90263 1.67694 2.10187 1.90903 1.91015 2.01257 2.11161 2.10968 2.06189 2.11070 2.11199 2.06049 2.09930 2.09689 2.08645 2.05576 2.05820 2.16922 2.11647 2.08470 2.08158 2.11606 2.08464 2.08170 2.09223 2.07115 2.11963 2.09272 2.07131 2.11915 2.11169 2.08823 2.08269 2.11137 2.08848 2.08270 2.04858 2.10661 2.12785 2.04810 2.10650 2.12844 2.09920 2.08913 2.09482 2.09953 2.08894 2.09467 2.09745 2.08707 2.09867 2.09783 2.08675 2.09860 2.08408 2.09958 2.09953 2.10516 2.08921 2.08881 1.23451 -1.10188 -3.07416 1.55717 -1.58815 -2.74603 0.39183 -0.40888 2.72898 -1.58529 1.59208 -2.60320 0.53940 0.54166 -2.59893 -3.14150 0.03222 -0.00308 -3.11255 3.13982 0.04093 0.00140 -3.09749 -3.14139 0.03689 -0.00077 -3.10568 3.13924 0.03623 -0.00137 -3.10438 -3.07152 0.05036 0.03451 -3.12680 3.06991 -0.07445 -0.03617 3.10266 3.13366 0.01068 -0.00394 -3.12692 -3.13364 -0.00961 0.00396 3.12798 -0.01497 -3.13628 3.09455 -0.02676 0.01830 -3.12045 3.11727 -0.02149 0.00194 -3.13022 3.10696 -0.02520 0.00236 -3.12883 3.10550 -0.02569 0.00500 -3.13727 3.12774 -0.01453 -0.00504 3.13737 -3.12882 0.01358 -0.00095 3.14026 3.13117 -0.01081 -0.00117 3.14080 3.12998 -0.01123 -0.00639 3.14011 3.13588 -0.00080 0.00641 -3.14009 -3.13600 0.00069</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="186">-0.00005 -0.00001 -0.00010 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -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 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 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 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 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="186">-0.00091 -0.00005 -0.00011 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00004 0.00002 0.00003 0.00000 0.00004 0.00002 -0.00001 0.00001 0.00002 0.00003 0.00003 0.00003 0.00004 0.00002 0.00001 0.00000 0.00002 0.00000 0.00003 0.00002 0.00003 0.00002 0.00003 0.00001 0.00003 0.00001 0.00001 0.00001 0.00003 -0.00008 0.00004 0.00001 0.00008 -0.00008 0.00007 0.00004 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00004 0.00015 -0.00011 -0.00005 0.00004 0.00001 -0.00003 0.00002 0.00001 0.00004 -0.00001 -0.00002 0.00009 -0.00007 -0.00002 0.00004 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00004 0.00000 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00189 -0.00185 -0.00177 0.00002 0.00010 0.00010 0.00017 0.00012 0.00019 -0.00073 -0.00075 0.00007 0.00004 0.00003 0.00000 -0.00002 -0.00004 0.00002 0.00001 0.00009 0.00004 0.00004 -0.00001 -0.00002 -0.00010 0.00002 -0.00006 0.00006 -0.00002 0.00002 -0.00005 -0.00002 -0.00006 0.00001 -0.00003 0.00007 0.00010 0.00005 0.00008 -0.00005 0.00013 -0.00013 0.00005 -0.00003 -0.00006 0.00005 0.00002 -0.00005 0.00000 -0.00003 0.00001 -0.00008 -0.00010 -0.00003 -0.00005 -0.00005 -0.00001 0.00003 0.00007 -0.00003 -0.00002 0.00004 0.00005 0.00015 0.00009 -0.00002 -0.00009 0.00000 -0.00006 0.00003 -0.00003 0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00011 -0.00006 -0.00004 0.00001 0.00003 -0.00002 0.00009 0.00004</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="186">-0.00110 -0.00009 -0.00021 0.00012 0.00009 0.00003 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 0.00029 -0.00018 0.00007 -0.00004 -0.00003 -0.00009 0.00025 0.00005 -0.00004 -0.00001 0.00001 -0.00003 0.00003 -0.00003 0.00005 -0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00005 0.00004 0.00003 -0.00006 0.00003 0.00001 0.00003 -0.00003 -0.00002 -0.00001 0.00003 0.00000 -0.00006 0.00006 -0.00002 -0.00006 0.00008 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00188 -0.00192 -0.00180 -0.00035 -0.00047 0.00000 -0.00013 -0.00016 -0.00028 -0.00117 -0.00123 0.00001 0.00002 0.00005 0.00006 0.00003 -0.00002 -0.00001 -0.00007 0.00004 0.00000 0.00008 0.00005 -0.00003 -0.00004 -0.00004 -0.00005 0.00000 -0.00002 0.00001 -0.00001 0.00006 -0.00001 0.00013 0.00006 0.00001 0.00002 -0.00006 -0.00005 -0.00008 -0.00016 0.00005 -0.00003 0.00022 0.00010 0.00009 -0.00004 -0.00009 -0.00002 -0.00004 0.00004 -0.00004 -0.00006 -0.00001 -0.00003 0.00004 0.00003 0.00005 0.00003 0.00002 0.00003 0.00004 0.00004 -0.00015 -0.00007 -0.00008 0.00001 -0.00013 -0.00007 0.00000 0.00006 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00012 0.00007 0.00003 -0.00001 0.00003 0.00008 -0.00003 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="186">3.89009 3.07806 3.07865 3.54955 2.60211 2.81068 2.69822 2.69742 2.69144 2.69135 2.69562 2.69545 2.65370 2.65372 2.65132 2.06943 2.65154 2.06951 2.06843 2.06828 2.66490 2.07067 2.66481 2.07055 2.67174 2.06807 2.67205 2.06808 2.67315 2.07047 2.67332 2.07039 2.67431 2.06881 2.67415 2.06883 2.07018 2.06980 1.91594 1.90245 1.67701 2.10182 1.90900 1.91006 2.01282 2.11165 2.10965 2.06188 2.11071 2.11196 2.06052 2.09927 2.09694 2.08643 2.05574 2.05822 2.16922 2.11644 2.08471 2.08160 2.11608 2.08459 2.08174 2.09227 2.07108 2.11966 2.09272 2.07134 2.11912 2.11167 2.08822 2.08272 2.11137 2.08843 2.08276 2.04856 2.10655 2.12793 2.04811 2.10649 2.12844 2.09920 2.08912 2.09483 2.09952 2.08893 2.09469 2.09748 2.08704 2.09867 2.09783 2.08673 2.09863 2.08410 2.09957 2.09952 2.10515 2.08920 2.08883 1.23263 -1.10379 -3.07596 1.55683 -1.58862 -2.74603 0.39170 -0.40904 2.72870 -1.58646 1.59085 -2.60319 0.53941 0.54171 -2.59887 -3.14147 0.03220 -0.00309 -3.11261 3.13986 0.04093 0.00148 -3.09744 -3.14142 0.03685 -0.00081 -3.10572 3.13924 0.03622 -0.00137 -3.10439 -3.07146 0.05035 0.03464 -3.12674 3.06992 -0.07443 -0.03623 3.10262 3.13358 0.01052 -0.00389 -3.12694 -3.13342 -0.00952 0.00405 3.12794 -0.01506 -3.13630 3.09452 -0.02672 0.01826 -3.12051 3.11725 -0.02151 0.00198 -3.13019 3.10701 -0.02516 0.00238 -3.12880 3.10553 -0.02565 0.00484 -3.13734 3.12766 -0.01453 -0.00517 3.13730 -3.12883 0.01364 -0.00097 3.14024 3.13117 -0.01081 -0.00119 3.14079 3.12996 -0.01125 -0.00628 3.14018 3.13591 -0.00082 0.00645 -3.14001 -3.13603 0.00070</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">0.000097 0.000011 0.008281 0.002342</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">-7.659940e-08</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="38">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 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 1 2 5 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 3 4 8 7 6 9 10 13 14 11 12 15 16 11 23 12 24 25 26 17 27 18 28 19 29 20 30 21 31 21 32 22 33 22 34 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">2.0591 1.6289 1.6293 1.8783 1.3769 1.4873 1.4278 1.4274 1.4242 1.4242 1.4265 1.4264 1.4043 1.4043 1.403 1.0951 1.4031 1.0951 1.0946 1.0945 1.4102 1.0957 1.4101 1.0957 1.4138 1.0944 1.414 1.0944 1.4146 1.0956 1.4147 1.0956 1.4152 1.0948 1.4151 1.0948 1.0955 1.0953</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="61">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 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">2 2 2 3 3 4 1 6 6 9 5 5 13 2 2 11 1 1 15 5 5 11 5 5 12 7 7 9 7 7 10 6 6 17 6 6 18 8 8 19 8 8 20 13 13 21 14 14 21 15 15 22 16 16 22 17 17 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">3 4 8 4 8 8 7 9 10 10 13 14 14 11 12 12 15 16 16 11 23 23 12 24 24 9 25 25 10 26 26 17 27 27 18 28 28 19 29 29 20 30 30 21 31 31 21 32 32 22 33 33 22 34 34 18 35 35 20 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">109.7584 109.0125 96.0815 120.428 109.3794 109.4434 115.3119 120.9861 120.876 118.1376 120.9344 121.0082 118.0574 120.2813 120.1427 119.5446 117.7864 117.926 124.2872 121.2648 119.4444 119.2656 121.2414 119.4413 119.2727 119.8762 118.6679 121.4459 119.9039 118.6774 121.4185 120.9911 119.6466 119.3293 120.9727 119.6612 119.3297 117.3748 120.6997 121.9166 117.3475 120.6937 121.9508 120.275 119.6982 120.0246 120.2945 119.6872 120.0156 120.175 119.5801 120.2448 120.197 119.5621 120.2409 119.4091 120.2968 120.2941 120.617 119.7026 119.6797</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="86">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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">3 4 8 2 2 3 3 4 4 1 1 9 9 10 10 6 6 10 10 6 6 9 9 5 5 14 14 5 5 13 13 2 2 12 12 2 2 11 11 1 1 16 16 1 1 15 15 5 5 23 23 5 5 24 24 6 6 27 27 6 6 28 28 8 8 29 29 8 8 30 30 13 13 31 31 14 14 32 32 15 15 33 33 16 16 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">2 2 2 8 8 8 8 8 8 7 7 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">7 7 7 15 16 15 16 15 16 11 12 13 14 13 14 11 23 11 23 12 24 12 24 17 27 17 27 18 28 18 28 9 25 9 25 10 26 10 26 19 29 19 29 20 30 20 30 7 25 7 25 7 26 7 26 21 31 21 31 21 32 21 32 22 33 22 33 22 34 22 34 18 35 18 35 17 35 17 35 20 36 20 36 19 36 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">70.732 -63.1329 -176.1364 89.2194 -90.9945 -157.3359 22.4502 -23.427 156.3591 -90.8305 91.2195 -149.1522 30.9053 31.0348 -148.9077 -179.9946 1.8462 -0.1766 -178.3358 179.8985 2.345 0.0803 -177.4732 -179.9884 2.1137 -0.0442 -177.9421 179.8655 2.0761 -0.0787 -177.868 -175.9849 2.8853 1.9773 -179.1524 175.8929 -4.2654 -2.0722 177.7695 179.5456 0.612 -0.2256 -179.1592 -179.5442 -0.5508 0.2267 179.2201 -0.8577 -179.6958 177.3048 -1.5333 1.0487 -178.7886 178.6062 -1.231 0.1111 -179.3482 178.0156 -1.4437 0.1352 -179.2687 177.9318 -1.4721 0.2863 -179.7524 179.206 -0.8326 -0.2886 179.758 -179.2684 0.7781 -0.0547 179.9234 179.4028 -0.6191 -0.0673 179.9547 179.3347 -0.6434 -0.3663 179.915 179.6726 -0.0461 0.3675 -179.9136 -179.6793</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="S"
                                 id="a1"
                                 x3="2.560181"
                                 y3="-0.005106"
                                 z3="-1.130589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.539215"
                                 y3="-0.128462"
                                 z3="0.244446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.27821"
                                 y3="1.272027"
                                 z3="-1.73002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.37357"
                                 y3="-1.220447"
                                 z3="-1.86938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.608173"
                                 y3="-0.022627"
                                 z3="0.127348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.086269"
                                 y3="0.005171"
                                 z3="0.121061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.168166"
                                 y3="-0.080542"
                                 z3="0.130566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.056086"
                                 y3="0.00559"
                                 z3="-0.292141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.88383"
                                 y3="0.783073"
                                 z3="-0.766287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.923056"
                                 y3="-0.856422"
                                 z3="1.028973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.488354"
                                 y3="0.767055"
                                 z3="-0.77027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.530702"
                                 y3="-0.896724"
                                 z3="1.035751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.791142"
                                 y3="0.330092"
                                 z3="1.291313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.791809"
                                 y3="-0.293507"
                                 z3="-1.055822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.718837"
                                 y3="-1.200287"
                                 z3="-0.032654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.608865"
                                 y3="1.219753"
                                 z3="0.133146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.187963"
                                 y3="0.356276"
                                 z3="1.280842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.188611"
                                 y3="-0.267672"
                                 z3="-1.058396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.936761"
                                 y3="-1.191517"
                                 z3="0.65216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.826883"
                                 y3="1.227717"
                                 z3="0.817934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.888847"
                                 y3="0.057326"
                                 z3="0.107976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.488581"
                                 y3="0.022189"
                                 z3="1.077975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.415461"
                                 y3="1.436015"
                                 z3="-1.459965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.486561"
                                 y3="-1.48321"
                                 z3="1.720758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.069381"
                                 y3="1.413596"
                                 z3="-1.454031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.019436"
                                 y3="-1.537391"
                                 z3="1.720455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.246898"
                                 y3="0.568699"
                                 z3="2.203341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.248034"
                                 y3="-0.552122"
                                 z3="-1.963099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.288501"
                                 y3="-2.150445"
                                 z3="-0.370274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.092755"
                                 y3="2.164333"
                                 z3="-0.074511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.73167"
                                 y3="0.611338"
                                 z3="2.18888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.732817"
                                 y3="-0.502246"
                                 z3="-1.971778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.454621"
                                 y3="-2.128646"
                                 z3="0.854425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.259156"
                                 y3="2.17148"
                                 z3="1.149293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.976477"
                                 y3="0.077646"
                                 z3="0.102792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.439065"
                                 y3="0.028599"
                                 z3="1.614579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C18H14O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.2557999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H14O3S/c19-22(20,18-9-5-2-6-10-18)21-17-13-11-16(12-14-17)15-7-3-1-4-8-15/h1-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,17,18,19,20,13,14,15,16,9,10,11,12,6,5,7,8,3,4,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:36SOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;s5;s2;s1;s5;s5;s7s9;s7s10;s6;s6;s8;s8;s13;s14;s15;s16;s17s18;s19s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 1.717064 0.000000 1.438713 2.531008 0.000000 1.434465 2.521277 2.498188 0.000000 5.319266 4.150390 5.385414 5.499042 0.000000 6.763286 5.628424 6.748186 6.869754 1.478371 0.000000 2.705169 1.376605 3.121459 3.187942 2.776945 4.255309 0.000000 1.714888 2.576924 2.613848 2.611840 6.677508 8.152833 3.911780 0.000000 4.528043 3.683709 4.300050 4.832842 1.404425 2.498651 2.400180 6.009317 0.000000 5.048550 3.623911 5.458294 5.195571 1.406246 2.499227 2.404648 6.183732 2.431551 0.000000 3.165380 2.437752 2.971530 3.653603 2.433711 3.784168 1.400337 4.632534 1.395574 2.816260 0.000000 3.878346 2.345410 4.499217 4.120604 2.430047 3.780493 1.404966 4.859639 2.810696 1.392954 2.455945 0.000000 7.747252 6.432699 7.745414 7.982935 2.498916 1.404247 5.109862 8.993668 3.590456 3.114892 4.791142 4.440916 0.000000 7.358024 6.465277 7.272593 7.270746 2.498306 1.404297 5.104334 8.885827 3.114353 3.590681 4.441403 4.784933 2.428563 0.000000 2.700688 3.366837 3.866529 2.978967 7.422773 8.888568 4.689251 1.400254 6.933047 6.734986 5.615100 5.365752 9.722893 9.608408 0.000000 2.700817 3.354523 2.984304 3.867975 7.323195 8.779562 4.627157 1.400223 6.569228 6.912236 5.196416 5.631103 9.512780 9.595638 2.428204 0.000000 9.081609 7.811425 9.032163 9.257959 3.780081 2.426002 6.474127 10.370043 4.785233 4.441115 6.071354 5.799541 1.397106 2.798475 11.095334 10.891937 0.000000 8.753029 7.838117 8.631849 8.653116 3.779626 2.425985 6.469719 10.276947 4.440781 4.785258 5.800569 6.065731 2.798459 1.397043 10.995196 10.964383 2.421022 0.000000 3.998382 4.542546 5.012866 4.365241 8.640465 10.108178 5.897713 2.421096 8.189789 7.875976 6.865961 6.485532 10.854110 10.900727 1.397278 2.801233 12.239274 12.280234 0.000000 3.998492 4.533454 4.368880 5.014034 8.555141 10.012534 5.848512 2.421071 7.884324 8.028059 6.528156 6.706682 10.666409 10.889523 2.801155 1.397342 12.055298 12.252710 2.427395 0.000000 9.530061 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11617.6703 -605.0604 -950.4593 -34.3542 531.6329 15.0478 14.9567 77.0710 20.0582 -2396.8653 -2393.3855 -275.6837 86.8898 71.1062 10.5734</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-2.169436"
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                           </atom>
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                                 x3="-4.212005"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                           <atom elementType="C"
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                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.913787"
                                 y3="0.584522"
                                 z3="-1.003782">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                                 x3="4.786812"
                                 y3="-1.183387"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.515466"
                                 y3="-1.74633"
                                 z3="1.311388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.047622"
                                 y3="2.068394"
                                 z3="-0.820339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.012396"
                                 y3="-1.631452"
                                 z3="1.446133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.462247"
                                 y3="-0.916966"
                                 z3="2.057187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.352868"
                                 y3="1.012184"
                                 z3="-1.842232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.227149"
                                 y3="-2.095852"
                                 z3="0.886808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.478342"
                                 y3="1.65476"
                                 z3="-1.302892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.945502"
                                 y3="-1.039667"
                                 z3="1.923861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.83859"
                                 y3="0.926422"
                                 z3="-1.951095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.495729"
                                 y3="-1.646851"
                                 z3="1.920192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.747891"
                                 y3="2.106235"
                                 z3="-0.271714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-8.156011"
                                 y3="-0.109368"
                                 z3="-0.075328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.738996"
                                 y3="0.452357"
                                 z3="1.333426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C18H14O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.2557999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H9O.C6H5O2S/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;7-9(8)6-4-2-1-3-5-6/h1-9H;1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,18,13,14,9,10,11,12,6,5,7,2;22,19,20,15,16,8,3,4,1/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:36S3O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;s5;s2;s1;s5;s5;s7s9;s7s10;s6;s6;s8;s8;s13;s14;s15;s16;s17s18;s19s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.059131 0.000000 1.628889 3.026721 0.000000 1.629261 3.013365 2.827706 0.000000 5.491252 4.230279 5.781832 5.641177 0.000000 6.920627 5.717291 7.116827 6.964273 1.487330 0.000000 2.925814 1.376932 3.587534 3.506089 2.854709 4.342019 0.000000 1.878278 2.930434 2.865594 2.867012 7.019398 8.494457 4.216770 0.000000 4.950768 3.705447 4.948690 5.482251 1.427829 2.537221 2.448893 6.435342 0.000000 4.953483 3.704587 5.623255 4.834217 1.427414 2.535482 2.449276 6.387543 2.449186 0.000000 3.729475 2.431374 3.789517 4.524951 2.467077 3.828665 1.426468 5.095439 1.403004 2.829763 0.000000 3.731806 2.429615 4.639537 3.705925 2.466542 3.827367 1.426388 5.033827 2.829119 1.403132 2.464957 0.000000 7.866748 6.553405 8.266041 7.753095 2.533471 1.424240 5.216466 9.353774 3.779929 3.023698 4.957606 4.404690 0.000000 7.591070 6.575952 7.495356 7.717453 2.534362 1.424203 5.223101 9.252411 3.027030 3.778314 4.407764 4.956879 2.442326 0.000000 2.821176 3.637975 4.107738 3.139792 7.640549 9.099951 4.889103 1.404258 7.273421 6.782041 6.000884 5.390092 9.794684 9.999617 0.000000 2.823211 3.661307 3.137044 4.107096 7.743661 9.214059 4.953070 1.404286 6.940975 7.307738 5.547644 6.002470 10.168192 9.859977 2.483094 0.000000 9.212111 7.945213 9.529676 9.059639 3.830183 2.466868 6.596555 10.739888 4.961468 4.411047 6.234032 5.802857 1.410195 2.820646 11.191574 11.540862 0.000000 8.977248 7.963725 8.868824 9.028213 3.830570 2.466565 6.601668 10.651374 4.414946 4.958470 5.806382 6.232055 2.820208 1.410142 11.370978 11.270070 2.442849 0.000000 4.134562 4.798812 5.243740 4.532523 8.906495 10.375017 6.113592 2.407623 8.494239 8.050673 7.183137 6.648819 11.037222 11.296018 1.413830 2.847041 12.442578 12.672458 0.000000 4.135876 4.816315 4.531353 5.242552 8.994286 10.474323 6.164368 2.407424 8.214239 8.494000 6.812854 7.149470 11.366820 11.173882 2.846538 1.413977 12.754669 12.582961 2.458661 0.000000 9.714695 8.573698 9.804858 9.639937 4.344026 2.856697 7.198701 11.336423 5.225305 5.221513 6.598549 6.595503 2.449694 2.449972 11.921902 12.050105 1.414560 1.414659 13.206999 13.321784 0.000000 4.649218 5.285643 5.411939 5.411643 9.510611 10.997123 6.658264 2.770954 8.906646 8.817775 7.530675 7.424426 11.759059 11.827021 2.452144 2.452471 13.165597 13.226226 1.415171 1.415089 13.852669 0.000000 5.743109 4.586779 5.482037 6.387367 2.185217 2.750948 3.438008 7.208603 1.095087 3.443755 2.160976 3.923940 4.072630 2.746762 8.151677 7.562205 5.039262 4.044128 9.340712 8.836175 5.035402 9.641374 0.000000 5.726288 4.586821 6.510368 5.344622 2.184850 2.748379 3.438645 7.122748 3.443655 1.095136 3.924354 2.161206 2.744580 4.067534 7.352934 8.146838 4.039461 5.032267 8.612220 9.292757 5.028742 9.495301 4.352958 0.000000 3.732511 2.656284 3.445225 4.845029 3.465900 4.719083 2.175070 4.926521 2.183753 3.924087 1.094558 3.448773 5.914116 5.090687 6.011205 5.105788 7.131776 6.465489 7.099735 6.359237 7.375270 7.244922 2.509592 5.018628 0.000000 3.725999 2.654264 4.936485 3.389889 3.465085 4.717100 2.175038 4.809013 3.923229 2.183515 3.448556 1.094479 5.088470 5.910691 4.883909 5.940009 6.461745 7.126854 6.114470 6.978929 7.370356 7.049515 5.018101 2.509325 4.339008 0.000000 7.693586 6.279337 8.300182 7.513138 2.750211 2.184723 5.026348 9.054033 4.074782 2.746168 5.039467 4.034735 1.095743 3.439170 9.357922 9.937294 2.168659 3.915533 10.552289 11.064408 3.437092 11.339962 4.580035 2.243662 6.056521 4.548082 0.000000 7.169364 6.322404 6.860756 7.420985 2.751911 2.184798 5.039090 8.859672 2.749946 4.074323 4.038824 5.040095 3.439201 1.095684 9.726818 9.367452 3.915876 2.168568 11.023584 10.711047 3.437241 11.464809 2.242412 4.575016 4.549174 6.053252 4.351903 0.000000 2.928680 3.686807 4.416690 2.685771 7.331491 8.743184 4.755840 2.176874 7.163332 6.327923 6.006112 4.972200 9.336201 9.711615 1.094378 3.464099 10.715858 11.043956 2.198319 3.940503 11.507390 3.455795 8.120321 6.765005 6.207170 4.301425 8.846760 9.524928 0.000000 2.931987 3.726397 2.680830 4.415300 7.518046 8.949533 4.869796 2.176835 6.559437 7.280880 5.186172 6.077720 10.010778 9.457641 3.464054 1.094376 11.345791 10.860708 3.941008 2.198807 11.738449 3.456252 7.050008 8.204586 4.570372 6.206694 9.891312 8.870967 4.350285 0.000000 9.984171 8.663869 10.417146 9.751538 4.704632 3.454967 7.351832 11.450067 5.904559 5.072377 7.116354 6.438404 2.172565 3.916241 11.801163 12.302524 1.095643 3.437814 13.021911 13.473597 2.180005 13.801715 6.047504 4.527661 8.048069 6.974696 2.489856 5.011516 11.270277 12.172760 0.000000 9.592895 8.694359 9.318255 9.693482 4.705256 3.454611 7.360128 11.300425 5.076736 5.901637 6.442712 7.114633 3.915753 2.172363 12.100182 11.847442 3.437693 1.095600 13.409140 13.183860 2.179961 13.904422 4.531860 6.039603 6.978535 8.042437 5.011129 2.489582 11.816870 11.358855 4.346518 0.000000 4.994919 5.575596 6.215031 5.129640 9.548566 10.991211 6.832843 3.405234 9.260761 8.579232 7.998681 7.192920 11.547321 11.987732 2.173829 3.941789 12.945398 13.339461 1.094760 3.450000 13.788138 2.182185 10.158764 9.032285 8.008058 6.525386 10.983112 11.786364 2.532970 5.035749 13.454938 14.121354 0.000000 4.996880 5.602249 5.128012 6.213173 9.693181 11.156740 6.913146 3.405013 8.802135 9.305416 7.402848 7.998146 12.100244 11.783305 3.941303 2.173779 13.472479 13.188594 3.450001 1.094776 13.982298 2.182082 9.325308 10.156685 6.817728 7.913455 11.841905 11.264560 5.035260 2.533379 14.220627 13.740623 4.353584 0.000000 10.794803 9.669122 10.858457 10.690782 5.439511 3.952182 8.294183 12.428021 6.295659 6.291550 7.677648 7.674255 3.443007 3.443185 13.008058 13.140029 2.182792 2.182851 14.295603 14.414696 1.095485 14.947829 6.042043 6.034764 8.428739 8.423185 4.340936 4.340936 12.578334 12.815847 2.515461 2.515345 14.866722 15.068966 0.000000 5.744506 6.310769 6.469394 6.468925 10.534297 12.019244 7.685541 3.866246 9.927542 9.828630 8.550126 8.434199 12.751256 12.867515 3.441766 3.441873 14.159847 14.264595 2.176797 2.176476 14.872651 1.095292 10.648954 10.487550 8.239035 8.027393 12.299155 12.514447 4.361869 4.362088 14.771906 14.950546 2.509319 2.508800 15.967196 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9526692 0.0870496 0.0849831</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= 239 239 240 240 240 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 13530 NPrTT= 69138 LenC2= 10602 LenP2D= 32912.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 256 RedAO= T EigKep= 6.15D-04 NBF= 256</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</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= 237 237 237 237 237 MxSgAt= 36 MxSgA2= 36.</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">0</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">-1315.90246199709</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.89082757529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011634421801</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.28273514504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.391907569752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.44108968590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.841645459141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.45290247135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.011812785458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.51575526158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062852790224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.52637919155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010623929975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.52838237116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002003179606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.52852845443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000146083270</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.52854453617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016081743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.52846226918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000082266997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.52846219530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000073876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.52846265639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000461092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.52846282630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000169912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.52846284993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.52846285235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.52846285253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.52846285254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.52846285253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1316.52846285</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">1.313138557448e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.615267619914e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.220830019581e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=549795326.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      218302 IEndB=      218302 NGot=   939524096 MDV=   398215939</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   398215939 LenY=   398149962</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=  32896 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">Integral accuracy reduced to 1.0D-05 until final iterations.</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">1.34350947e+00 3.07517328e-02 1.24268070e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">16 8 8 8 6 6 6 6 6 6 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028772768 -0.002803664 0.109533142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004580698 -0.002985760 0.051427944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029832198 0.172749533 -0.085835834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020649934 -0.167656844 -0.106962021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009265912 0.000228514 -0.000414645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009265302 -0.000226408 0.000148488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013831705 -0.002955996 0.002795662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.056052991 0.000729937 0.031112852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002693644 0.000526378 -0.005831913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003311234 -0.001560087 0.006977081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001437333 0.008359093 -0.007705249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002571512 -0.001195584 -0.000040027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000957418 -0.001159133 0.005994649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001242428 0.001011895 -0.006231827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008783483 -0.015305363 -0.005515565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009948189 0.014778345 -0.003173242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005130779 0.002084194 0.009044137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005163339 -0.001879445 -0.009124985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004105024 -0.006129580 0.001024837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003453204 0.006450491 0.001906388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010470839 0.000189289 -0.000076969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009906932 -0.000000874 0.005932093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002022635 0.001900040 -0.001257820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002302835 -0.002031921 0.001670535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000077579 -0.000942197 0.001535165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003224394 -0.002491010 0.001871986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003068688 0.001369187 0.003665739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002922739 -0.001399889 -0.003374321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000880682 0.001060328 -0.000644392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000722088 -0.000967815 -0.000788932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002633180 0.001394198 0.004111109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002586452 -0.001268757 -0.004044425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001018534 -0.002975139 0.000302689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000736233 0.002977133 0.000703801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005495917 0.000101773 -0.000016989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002331271 0.000025140 0.001280862</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.172749533</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.030406427</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">0</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">-1316.61779222080</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.61960944904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001817228242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.61857536892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001034080122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.61955152490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000976155980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.61965819773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106672828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.61982663520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000168437471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.61980861134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018023859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.61982702596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018414626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.61982765687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000630904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.61982778081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.61982780142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.61982780633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.61982780636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.61982780643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.61982780642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-1316.61982781</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.310935440470e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.475616751475e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.153054619809e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=549795326.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      218302 IEndB=      218302 NGot=   939524096 MDV=   398215939</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   398215939 LenY=   398149962</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=  32896 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">Integral accuracy reduced to 1.0D-05 until final iterations.</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="256">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="256">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="256">-88.286177 -18.791253 -18.780854 -18.780852 -9.970547 -9.966590 -9.943286 -9.943239 -9.937980 -9.937884 -9.937417 -9.933863 -9.928137 -9.918519 -9.918408 -9.917988 -9.917825 -9.915956 -9.915602 -9.915412 -9.915188 -9.914927 -7.878398 -5.898750 -5.896615 -5.894591 -0.978146 -0.929319 -0.888620 -0.813739 -0.797811 -0.774567 -0.724903 -0.709563 -0.707885 -0.692152 -0.682282 -0.654228 -0.636070 -0.580063 -0.572073 -0.566314 -0.553846 -0.543046 -0.526423 -0.498339 -0.485212 -0.462165 -0.444216 -0.439445 -0.438180 -0.433006 -0.419023 -0.410647 -0.408404 -0.401215 -0.400692 -0.397044 -0.389565 -0.379621 -0.374618 -0.361000 -0.349460 -0.346900 -0.337961 -0.336322 -0.328174 -0.324759 -0.310986 -0.304349 -0.292399 -0.264048 -0.261743 -0.256381 -0.255280 -0.250670 -0.244796 -0.240290 -0.235423 -0.232319 -0.204943 -0.147592 -0.084666 -0.067731 -0.065944 -0.051453 -0.043405 -0.037600 -0.013553 0.004090 0.013562 0.071999 0.076812 0.086190 0.091853 0.095903 0.106578 0.111764 0.122801 0.124650 0.125332 0.131226 0.134735 0.140147 0.140820 0.152811 0.153073 0.164966 0.178442 0.182867 0.196863 0.203843 0.205879 0.210169 0.213254 0.226322 0.236499 0.241519 0.249878 0.254421 0.258348 0.273169 0.278426 0.286958 0.298547 0.299108 0.304869 0.308127 0.314268 0.317728 0.319887 0.329016 0.331519 0.336892 0.337905 0.351008 0.355223 0.358156 0.361031 0.366166 0.368859 0.371491 0.374484 0.378144 0.382300 0.383355 0.385865 0.388192 0.390486 0.399421 0.403524 0.411238 0.418329 0.418511 0.432050 0.440761 0.445587 0.448224 0.451722 0.458202 0.469072 0.473226 0.480345 0.489156 0.497673 0.519719 0.544953 0.555762 0.565203 0.578723 0.583873 0.588186 0.597219 0.610052 0.614596 0.623439 0.628682 0.632811 0.635944 0.651986 0.653275 0.676126 0.681444 0.690721 0.695922 0.704960 0.747277 0.750114 0.763826 0.777685 0.786696 0.815600 0.831238 0.833459 0.859947 0.870041 0.892688 0.898274 0.913159 0.918920 0.924941 0.935796 0.953751 0.961977 0.979873 0.990755 1.000893 1.016640 1.018580 1.030461 1.039159 1.050780 1.105903 1.121297 1.141985 1.157264 1.192027 1.196564 1.215095 1.227137 1.253469 1.286101 1.307454 1.325983 1.421290 1.448481 1.459587 1.475509 1.497890 1.733029 5.073203 5.110204 5.127552 7.350097 22.250015 22.252069 22.419940 22.497254 22.521028 22.524451 22.545762 22.563616 22.585002 22.605062 22.615918 22.639316 22.670432 22.695263 22.702005 22.740951 22.757094 22.777786 41.399326 41.425720 41.544131 191.586118</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="256">121.097762 29.117897 29.118679 29.118949 15.953575 15.956555 15.954105 15.955636 15.956457 15.955689 15.956266 15.954451 15.954316 15.953828 15.954391 15.954415 15.954327 15.955964 15.954778 15.956112 15.954970 15.954859 18.405375 17.467108 17.472812 17.477318 2.597990 2.632557 2.876016 1.543587 1.504401 1.535146 1.827094 1.629072 1.638533 1.592237 1.625886 1.891292 2.331145 1.492357 1.398844 1.636234 1.822712 1.515402 1.481687 1.282354 1.072195 1.749562 1.701552 1.504690 1.494362 1.364816 1.363359 1.502793 1.266687 1.608523 1.340893 2.233944 1.172464 1.200774 1.635273 1.042489 1.285070 1.352429 1.436418 1.375102 1.504174 1.364157 1.525614 1.420387 1.628113 1.638984 1.819106 1.781044 1.623019 2.286167 1.487321 1.196588 1.147225 2.398006 1.623280 2.833304 2.091513 1.409214 1.573375 1.352776 1.421535 2.624626 1.815582 2.632611 2.926328 1.774357 1.665712 1.261545 1.191876 1.343263 1.667885 1.183291 1.223801 1.263370 1.269495 1.348909 1.246129 1.390474 1.297465 1.535060 1.647677 1.388681 1.444455 1.250116 0.914061 1.338080 1.017728 1.020833 0.988702 1.368665 1.403349 1.444084 1.250726 1.228052 1.431482 1.332319 1.390808 1.998604 1.953078 1.432825 1.673781 1.536650 1.324603 1.430013 1.405100 1.425701 1.723258 1.622184 1.305177 1.661163 1.623310 1.580527 1.638403 1.716127 1.652280 1.503166 1.887815 2.052091 1.790254 2.021469 2.055840 2.130001 1.960515 1.720910 1.823674 1.925007 1.867121 1.952522 2.082032 2.190329 1.924350 1.664090 2.016775 1.768738 1.827859 2.012569 1.807284 2.168870 2.172674 1.779702 2.005159 2.343106 2.594627 2.292277 1.895054 3.072317 2.527827 2.684740 2.364602 2.477588 3.380168 2.425647 2.002416 2.180651 2.047227 2.577051 2.808478 2.418244 2.657764 2.677610 2.548867 2.473964 2.237705 2.516033 2.663287 2.387332 2.743761 2.566375 2.655263 2.873340 2.867351 2.967184 2.956677 2.802720 2.980549 2.895567 2.946754 2.907141 3.017474 3.114415 3.153442 2.908627 3.097578 3.096246 3.087522 3.074232 2.682753 2.584552 2.586000 2.520395 2.554082 3.014221 2.658313 2.678930 2.735202 2.672641 2.675235 3.435962 4.100144 2.966875 2.918901 2.886592 4.805394 5.294168 13.868016 13.880795 13.811310 29.724202 57.410735 57.407927 57.406025 57.407421 57.411481 57.405949 57.406643 57.406668 57.399604 57.394622 57.398939 57.394739 57.396830 57.398577 57.396603 57.382379 57.383916 57.376928 105.856805 105.854015 105.839981 495.336856</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.310935440470D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7259.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Dec  1 11:20:42 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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">S O O O C C C C C C 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">1.101060 -0.477265 -0.535911 -0.506161 0.330817 0.322498 0.369201 -0.045309 -0.391793 -0.380438 -0.339061 -0.384139 -0.414239 -0.410215 -0.248058 -0.237496 -0.225647 -0.226497 -0.195792 -0.196274 -0.244905 -0.213577 0.252108 0.253014 0.294866 0.255959 0.250618 0.253039 0.278761 0.277548 0.229147 0.229881 0.248383 0.248191 0.232357 0.245326</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="76">-9.96659 -9.94329 -9.94324 -9.93798 -9.93788 -9.93742 -9.93386 -9.92814 -9.91852 -9.91841 -9.91799 -9.91782 -9.91596 -9.91560 -9.91541 -9.91519 -9.91493 -7.87840 -5.89875 -5.89661 -5.89459 -0.97815 -0.92932 -0.88862 -0.81374 -0.79781 -0.77457 -0.72490 -0.70956 -0.70788 -0.69215 -0.68228 -0.65423 -0.63607 -0.58006 -0.57207 -0.56631 -0.55385 -0.54305 -0.52642 -0.49834 -0.48521 -0.46216 -0.44422 -0.43945 -0.43818 -0.43301 -0.41902 -0.41065 -0.40840 -0.40122 -0.40069 -0.39704 -0.38956 -0.37962 -0.37462 -0.36100 -0.34946 -0.34690 -0.33796 -0.33632 -0.32817 -0.32476 -0.31099 -0.30435 -0.29240 -0.26405 -0.26174 -0.25638 -0.25528 -0.25067 -0.24480 -0.24029 -0.23542 -0.23232 -0.20494</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="175">-0.14759 -0.08467 -0.06773 -0.06594 -0.05145 -0.04341 -0.03760 -0.01355 0.00409 0.01356 0.07200 0.07681 0.08619 0.09185 0.09590 0.10658 0.11176 0.12280 0.12465 0.12533 0.13123 0.13473 0.14015 0.14082 0.15281 0.15307 0.16497 0.17844 0.18287 0.19686 0.20384 0.20588 0.21017 0.21325 0.22632 0.23650 0.24152 0.24988 0.25442 0.25835 0.27317 0.27843 0.28696 0.29855 0.29911 0.30487 0.30813 0.31427 0.31773 0.31989 0.32902 0.33152 0.33689 0.33791 0.35101 0.35522 0.35816 0.36103 0.36617 0.36886 0.37149 0.37448 0.37814 0.38230 0.38335 0.38586 0.38819 0.39049 0.39942 0.40352 0.41124 0.41833 0.41851 0.43205 0.44076 0.44559 0.44822 0.45172 0.45820 0.46907 0.47323 0.48034 0.48916 0.49767 0.51972 0.54495 0.55576 0.56520 0.57872 0.58387 0.58819 0.59722 0.61005 0.61460 0.62344 0.62868 0.63281 0.63594 0.65199 0.65327 0.67613 0.68144 0.69072 0.69592 0.70496 0.74728 0.75011 0.76383 0.77769 0.78670 0.81560 0.83124 0.83346 0.85995 0.87004 0.89269 0.89827 0.91316 0.91892 0.92494 0.93580 0.95375 0.96198 0.97987 0.99076 1.00089 1.01664 1.01858 1.03046 1.03916 1.05078 1.10590 1.12130 1.14199 1.15726 1.19203 1.19656 1.21510 1.22714 1.25347 1.28610 1.30745 1.32598 1.42129 1.44848 1.45959 1.47551 1.49789 1.73303 5.07320 5.11020 5.12755 7.35010 22.25002 22.25207 22.41994 22.49725 22.52103 22.52445 22.54576 22.56362 22.58500 22.60506 22.61592 22.63932 22.67043 22.69526 22.70200 22.74095 22.75709 22.77779 41.39933 41.42572 41.54413 191.58612</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="256">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="256">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="256">-88.28618 -18.79125 -18.78085 -18.78085 -9.97055 -9.96659 -9.94329 -9.94324 -9.93798 -9.93788 -9.93742 -9.93386 -9.92814 -9.91852 -9.91841 -9.91799 -9.91782 -9.91596 -9.91560 -9.91541 -9.91519 -9.91493 -7.87840 -5.89875 -5.89661 -5.89459 -0.97815 -0.92932 -0.88862 -0.81374 -0.79781 -0.77457 -0.72490 -0.70956 -0.70788 -0.69215 -0.68228 -0.65423 -0.63607 -0.58006 -0.57207 -0.56631 -0.55385 -0.54305 -0.52642 -0.49834 -0.48521 -0.46216 -0.44422 -0.43945 -0.43818 -0.43301 -0.41902 -0.41065 -0.40840 -0.40122 -0.40069 -0.39704 -0.38956 -0.37962 -0.37462 -0.36100 -0.34946 -0.34690 -0.33796 -0.33632 -0.32817 -0.32476 -0.31099 -0.30435 -0.29240 -0.26405 -0.26174 -0.25638 -0.25528 -0.25067 -0.24480 -0.24029 -0.23542 -0.23232 -0.20494 -0.14759 -0.08467 -0.06773 -0.06594 -0.05145 -0.04341 -0.03760 -0.01355 0.00409 0.01356 0.07200 0.07681 0.08619 0.09185 0.09590 0.10658 0.11176 0.12280 0.12465 0.12533 0.13123 0.13473 0.14015 0.14082 0.15281 0.15307 0.16497 0.17844 0.18287 0.19686 0.20384 0.20588 0.21017 0.21325 0.22632 0.23650 0.24152 0.24988 0.25442 0.25835 0.27317 0.27843 0.28696 0.29855 0.29911 0.30487 0.30813 0.31427 0.31773 0.31989 0.32902 0.33152 0.33689 0.33791 0.35101 0.35522 0.35816 0.36103 0.36617 0.36886 0.37149 0.37448 0.37814 0.38230 0.38335 0.38586 0.38819 0.39049 0.39942 0.40352 0.41124 0.41833 0.41851 0.43205 0.44076 0.44559 0.44822 0.45172 0.45820 0.46907 0.47323 0.48034 0.48916 0.49767 0.51972 0.54495 0.55576 0.56520 0.57872 0.58387 0.58819 0.59722 0.61005 0.61460 0.62344 0.62868 0.63281 0.63594 0.65199 0.65327 0.67613 0.68144 0.69072 0.69592 0.70496 0.74728 0.75011 0.76383 0.77769 0.78670 0.81560 0.83124 0.83346 0.85995 0.87004 0.89269 0.89827 0.91316 0.91892 0.92494 0.93580 0.95375 0.96198 0.97987 0.99076 1.00089 1.01664 1.01858 1.03046 1.03916 1.05078 1.10590 1.12130 1.14199 1.15726 1.19203 1.19656 1.21510 1.22714 1.25347 1.28610 1.30745 1.32598 1.42129 1.44848 1.45959 1.47551 1.49789 1.73303 5.07320 5.11020 5.12755 7.35010 22.25002 22.25207 22.41994 22.49725 22.52103 22.52445 22.54576 22.56362 22.58500 22.60506 22.61592 22.63932 22.67043 22.69526 22.70200 22.74095 22.75709 22.77779 41.39933 41.42572 41.54413 191.58612</array>
                        <matrix cols="256"
                                dataType="xsd:double"
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                     <module cmlx:templateRef="l601.grossorbpop">
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                     </module>
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               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">S O O O C C C C C C 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">0.946065 -0.383571 -0.502811 -0.502802 0.361889 0.340600 0.305943 -0.041196 -0.357702 -0.359063 -0.345964 -0.342862 -0.384051 -0.382569 -0.243357 -0.244485 -0.233389 -0.233243 -0.199027 -0.198560 -0.236976 -0.214968 0.240611 0.241174 0.254983 0.253334 0.237943 0.239654 0.283286 0.284212 0.228680 0.229220 0.243426 0.243533 0.232700 0.239345</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.29730988e-01 5.63173902e-01 1.18443978e+00</array>
                  </module>
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               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3843</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.2464 11.2768 -13.3590</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">35.6967 -15.5007 -20.1960 5.2464 11.2768 -13.3590</array>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11999.3520 -794.0777 -923.7052 359.3745 486.5521 142.0559 49.2723 104.7031 81.5860 -2605.2278 -2548.5507 -260.9447 -229.1033 38.5511 10.8022</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:rmsd" units="nonsi:unknown">5.438E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.748E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">26.5396044,-11.52437,-15.0152344,3.9005413,8.3840283,-9.9320591</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H14O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.229731 0.5631739 1.1844398</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                        id="a1"
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                        y3="-0.56704884"
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                     </property>
                     <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>
                     <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="a1.11" size="3">-0.000011210 0.000007656 -0.000017982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003725 -0.000007153 0.000007373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002063 0.000006405 -0.000011282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000019353 -0.000021264 0.000024041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007351 0.000008869 0.000005873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005402 -0.000001294 -0.000002379</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000016290 -0.000004290 -0.000000496</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007655 -0.000003258 0.000002884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003262 0.000003713 -0.000008056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000008328 -0.000000104 0.000006388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004131 0.000002477 0.000001251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000010176 0.000002010 -0.000008488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000011182 0.000002530 0.000005389</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001908 -0.000007167 0.000000605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004779 -0.000006622 0.000000355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000009913 0.000006731 -0.000000280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000008032 0.000000168 -0.000006429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002397 -0.000000221 0.000005683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003084 -0.000002254 -0.000003747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000814 0.000006034 -0.000006270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001144 -0.000008466 0.000004551</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000000501 0.000001041 0.000006533</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000657 -0.000005457 0.000007927</array>
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                        x3="1.48647786"
                        y3="0.33733491"
                        z3="0.48573003"/>
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                        x3="2.44707839"
                        y3="0.27919023"
                        z3="-2.38392205"/>
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                        x3="2.29551997"
                        y3="-2.16943606"
                        z3="-0.97779939"/>
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                        id="a5"
                        x3="-2.72768128"
                        y3="0.11673563"
                        z3="0.18999635"/>
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                        z3="0.11731009"/>
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                        y3="0.24031994"
                        z3="0.34626257"/>
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                        y3="-0.22931738"
                        z3="-0.23254774"/>
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                        z3="-0.42162958"/>
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                        z3="-0.35677057"/>
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                        z3="-1.00378199"/>
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                        y3="-1.64685127"
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                        x3="6.747891"
                        y3="2.10623455"
                        z3="-0.27171385"/>
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                        x3="-8.1560105"
                        y3="-0.10936811"
                        z3="-0.07532793"/>
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                        id="a36"
                        x3="7.73899622"
                        y3="0.45235664"
                        z3="1.33342622"/>
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               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
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                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.2557999999998</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H9O.C6H5O2S/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;7-9(8)6-4-2-1-3-5-6/h1-9H;1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,18,13,14,9,10,11,12,6,5,7,2;22,19,20,15,16,8,3,4,1/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:36S3O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;s5;s2;s1;s5;s5;s7s9;s7s10;s6;s6;s8;s8;s13;s14;s15;s16;s17s18;s19s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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         </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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000221862</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Dec-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">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H14O3S)]</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">
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                        z3="0.48573"/>
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                        x3="2.44708"
                        y3="0.27919"
                        z3="-2.38392"/>
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                        x3="0.12007"
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                        z3="0.34626"/>
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                        id="a11"
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                        z3="-0.35677"/>
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                        id="a12"
                        x3="-0.58533"
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                        z3="0.94199"/>
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                        x3="-4.97304"
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                        z3="1.16708"/>
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                        id="a14"
                        x3="-4.91379"
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                        id="a15"
                        x3="4.78681"
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                        z3="-0.59116"/>
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                        id="a17"
                        x3="-6.38041"
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                        x3="-6.32093"
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                        z3="-1.07321"/>
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                        x3="6.05706"
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                        id="a22"
                        x3="6.75603"
                        y3="0.25942"
                        z3="0.89047"/>
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                        y3="1.65476"
                        z3="-1.30289"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.9455"
                        y3="-1.03967"
                        z3="1.92386"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.83859"
                        y3="0.92642"
                        z3="-1.9511"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.49573"
                        y3="-1.64685"
                        z3="1.92019"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.74789"
                        y3="2.10623"
                        z3="-0.27171"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-8.15601"
                        y3="-0.10937"
                        z3="-0.07533"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.7390"
                        y3="0.45236"
                        z3="1.33343"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
               </bondArray>
               <formula concise="C18H14O3S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.2557999999998</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/C12H9O.C6H5O2S/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;7-9(8)6-4-2-1-3-5-6/h1-9H;1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,18,13,14,9,10,11,12,6,5,7,2;22,19,20,15,16,8,3,4,1/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:36S3O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;s5;s2;s1;s5;s5;s7s9;s7s10;s6;s6;s8;s8;s13;s14;s15;s16;s17s18;s19s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/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-6297.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=000221862-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000221862</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">32 16 16 16 12 12 12 12 12 12 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 0 0 0 0 0 0 0 0 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">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 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">0.000132 0.000038 0.066549 0.028756</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">-2.312797e-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">1695.0068534166</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">256</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">596</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">256</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">81</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">81</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="S"
                                 id="a1"
                                 x3="2.589425"
                                 y3="-0.567049"
                                 z3="-0.999402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.486478"
                                 y3="0.337335"
                                 z3="0.48573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.447078"
                                 y3="0.27919"
                                 z3="-2.383922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.29552"
                                 y3="-2.169436"
                                 z3="-0.977799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.727681"
                                 y3="0.116736"
                                 z3="0.189996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.212005"
                                 y3="0.056311"
                                 z3="0.11731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.120067"
                                 y3="0.24032"
                                 z3="0.346263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.270437"
                                 y3="-0.229317"
                                 z3="-0.232548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.004651"
                                 y3="1.185304"
                                 z3="-0.42163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.985805"
                                 y3="-0.895208"
                                 z3="0.870512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.604551"
                                 y3="1.248032"
                                 z3="-0.356771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.585326"
                                 y3="-0.846931"
                                 z3="0.941988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.973044"
                                 y3="-0.532986"
                                 z3="1.167075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.913787"
                                 y3="0.584522"
                                 z3="-1.003782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.786812"
                                 y3="-1.183387"
                                 z3="0.659107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.930501"
                                 y3="0.957162"
                                 z3="-0.591157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.380408"
                                 y3="-0.591134"
                                 z3="1.099286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-6.320932"
                                 y3="0.524312"
                                 z3="-1.073213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.057065"
                                 y3="-0.925139"
                                 z3="1.223626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.199478"
                                 y3="1.19436"
                                 z3="-0.014298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-7.06281"
                                 y3="-0.063262"
                                 z3="-0.021722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.756026"
                                 y3="0.259416"
                                 z3="0.890473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.553698"
                                 y3="1.987585"
                                 z3="-0.925721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.515466"
                                 y3="-1.74633"
                                 z3="1.311388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.047622"
                                 y3="2.068394"
                                 z3="-0.820339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.012396"
                                 y3="-1.631452"
                                 z3="1.446133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.462247"
                                 y3="-0.916966"
                                 z3="2.057187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.352868"
                                 y3="1.012184"
                                 z3="-1.842232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.227149"
                                 y3="-2.095852"
                                 z3="0.886808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.478342"
                                 y3="1.65476"
                                 z3="-1.302892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.945502"
                                 y3="-1.039667"
                                 z3="1.923861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.83859"
                                 y3="0.926422"
                                 z3="-1.951095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.495729"
                                 y3="-1.646851"
                                 z3="1.920192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.747891"
                                 y3="2.106235"
                                 z3="-0.271714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-8.156011"
                                 y3="-0.109368"
                                 z3="-0.075328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.738996"
                                 y3="0.452357"
                                 z3="1.333426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C18H14O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.2557999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H9O.C6H5O2S/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;7-9(8)6-4-2-1-3-5-6/h1-9H;1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,18,13,14,9,10,11,12,6,5,7,2;22,19,20,15,16,8,3,4,1/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:36S3O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;s5;s2;s1;s5;s5;s7s9;s7s10;s6;s6;s8;s8;s13;s14;s15;s16;s17s18;s19s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 2.059131 0.000000 1.628889 3.026720 0.000000 1.629261 3.013365 2.827706 0.000000 5.491252 4.230279 5.781832 5.641177 0.000000 6.920627 5.717291 7.116827 6.964273 1.487331 0.000000 2.925814 1.376932 3.587534 3.506089 2.854709 4.342019 0.000000 1.878278 2.930434 2.865594 2.867012 7.019398 8.494457 4.216770 0.000000 4.950767 3.705447 4.948689 5.482251 1.427829 2.537222 2.448894 6.435343 0.000000 4.953483 3.704588 5.623256 4.834217 1.427415 2.535482 2.449277 6.387544 2.449187 0.000000 3.729474 2.431374 3.789517 4.524950 2.467076 3.828665 1.426468 5.095439 1.403004 2.829764 0.000000 3.731806 2.429615 4.639537 3.705924 2.466542 3.827367 1.426388 5.033827 2.829119 1.403133 2.464957 0.000000 7.866748 6.553405 8.266040 7.753095 2.533471 1.424239 5.216466 9.353775 3.779929 3.023698 4.957607 4.404690 0.000000 7.591069 6.575952 7.495355 7.717452 2.534362 1.424202 5.223101 9.252411 3.027030 3.778314 4.407764 4.956879 2.442326 0.000000 2.821176 3.637975 4.107738 3.139791 7.640549 9.099951 4.889102 1.404258 7.273421 6.782041 6.000883 5.390092 9.794684 9.999616 0.000000 2.823211 3.661307 3.137044 4.107095 7.743660 9.214058 4.953069 1.404285 6.940974 7.307738 5.547643 6.002469 10.168192 9.859976 2.483094 0.000000 9.212110 7.945212 9.529675 9.059638 3.830183 2.466867 6.596555 10.739888 4.961468 4.411047 6.234032 5.802857 1.410195 2.820645 11.191574 11.540861 0.000000 8.977248 7.963725 8.868824 9.028213 3.830570 2.466565 6.601669 10.651374 4.414946 4.958471 5.806382 6.232056 2.820208 1.410143 11.370978 11.270070 2.442849 0.000000 4.134563 4.798812 5.243741 4.532523 8.906495 10.375017 6.113592 2.407623 8.494239 8.050673 7.183137 6.648819 11.037223 11.296018 1.413830 2.847041 12.442578 12.672458 0.000000 4.135876 4.816315 4.531353 5.242551 8.994286 10.474324 6.164368 2.407424 8.214240 8.494000 6.812854 7.149470 11.366821 11.173882 2.846538 1.413977 12.754669 12.582962 2.458661 0.000000 9.714695 8.573699 9.804858 9.639937 4.344027 2.856697 7.198701 11.336424 5.225305 5.221513 6.598550 6.595504 2.449694 2.449973 11.921902 12.050105 1.414560 1.414659 13.207000 13.321785 0.000000 4.649219 5.285643 5.411939 5.411643 9.510611 10.997124 6.658264 2.770954 8.906646 8.817775 7.530675 7.424426 11.759060 11.827021 2.452145 2.452472 13.165597 13.226226 1.415171 1.415089 13.852669 0.000000 5.743109 4.586779 5.482037 6.387367 2.185216 2.750948 3.438008 7.208603 1.095087 3.443755 2.160976 3.923940 4.072629 2.746762 8.151677 7.562205 5.039261 4.044128 9.340712 8.836175 5.035403 9.641374 0.000000 5.726287 4.586821 6.510368 5.344622 2.184850 2.748378 3.438645 7.122749 3.443655 1.095135 3.924354 2.161207 2.744580 4.067533 7.352934 8.146838 4.039461 5.032267 8.612221 9.292758 5.028741 9.495301 4.352958 0.000000 3.732511 2.656284 3.445224 4.845030 3.465900 4.719084 2.175071 4.926521 2.183753 3.924088 1.094559 3.448774 5.914117 5.090687 6.011206 5.105788 7.131776 6.465489 7.099735 6.359237 7.375270 7.244923 2.509592 5.018629 0.000000 3.725999 2.654264 4.936485 3.389889 3.465085 4.717100 2.175038 4.809014 3.923230 2.183515 3.448556 1.094479 5.088470 5.910690 4.883909 5.940009 6.461744 7.126854 6.114470 6.978929 7.370357 7.049516 5.018101 2.509325 4.339009 0.000000 7.693585 6.279337 8.300181 7.513138 2.750211 2.184722 5.026348 9.054033 4.074782 2.746168 5.039467 4.034735 1.095743 3.439169 9.357922 9.937293 2.168659 3.915533 10.552290 11.064408 3.437092 11.339962 4.580034 2.243662 6.056521 4.548082 0.000000 7.169363 6.322404 6.860756 7.420985 2.751910 2.184798 5.039090 8.859672 2.749946 4.074323 4.038824 5.040095 3.439200 1.095684 9.726818 9.367452 3.915875 2.168568 11.023584 10.711047 3.437241 11.464810 2.242412 4.575015 4.549174 6.053251 4.351902 0.000000 2.928680 3.686806 4.416690 2.685771 7.331490 8.743183 4.755840 2.176875 7.163332 6.327923 6.006111 4.972199 9.336201 9.711614 1.094378 3.464099 10.715857 11.043956 2.198319 3.940504 11.507390 3.455795 8.120321 6.765005 6.207170 4.301425 8.846760 9.524927 0.000000 2.931987 3.726396 2.680830 4.415300 7.518045 8.949533 4.869796 2.176834 6.559437 7.280880 5.186171 6.077720 10.010778 9.457640 3.464054 1.094375 11.345790 10.860708 3.941007 2.198807 11.738449 3.456252 7.050008 8.204586 4.570372 6.206694 9.891311 8.870967 4.350284 0.000000 9.984171 8.663870 10.417146 9.751538 4.704633 3.454967 7.351833 11.450068 5.904560 5.072377 7.116355 6.438405 2.172566 3.916242 11.801163 12.302524 1.095645 3.437815 13.021912 13.473598 2.180005 13.801716 6.047505 4.527661 8.048070 6.974697 2.489857 5.011517 11.270277 12.172760 0.000000 9.592895 8.694360 9.318255 9.693483 4.705256 3.454612 7.360129 11.300426 5.076736 5.901637 6.442712 7.114634 3.915753 2.172364 12.100183 11.847442 3.437693 1.095600 13.409141 13.183861 2.179961 13.904423 4.531860 6.039603 6.978535 8.042438 5.011129 2.489582 11.816870 11.358855 4.346518 0.000000 4.994919 5.575596 6.215031 5.129640 9.548566 10.991211 6.832842 3.405234 9.260761 8.579232 7.998680 7.192920 11.547322 11.987731 2.173829 3.941788 12.945398 13.339461 1.094760 3.449999 13.788139 2.182185 10.158763 9.032285 8.008058 6.525386 10.983111 11.786363 2.532971 5.035748 13.454939 14.121355 0.000000 4.996881 5.602249 5.128012 6.213174 9.693180 11.156740 6.913146 3.405013 8.802135 9.305417 7.402847 7.998146 12.100245 11.783305 3.941303 2.173780 13.472478 13.188594 3.450002 1.094777 13.982299 2.182083 9.325308 10.156685 6.817728 7.913456 11.841905 11.264561 5.035261 2.533379 14.220628 13.740624 4.353584 0.000000 10.794803 9.669122 10.858457 10.690783 5.439512 3.952182 8.294184 12.428021 6.295660 6.291550 7.677649 7.674256 3.443007 3.443186 13.008058 13.140029 2.182792 2.182851 14.295604 14.414697 1.095485 14.947830 6.042044 6.034764 8.428740 8.423185 4.340936 4.340936 12.578334 12.815847 2.515461 2.515345 14.866723 15.068967 0.000000 5.744507 6.310769 6.469394 6.468925 10.534296 12.019244 7.685540 3.866246 9.927542 9.828630 8.550125 8.434199 12.751256 12.867514 3.441766 3.441873 14.159847 14.264595 2.176797 2.176475 14.872651 1.095292 10.648954 10.487550 8.239035 8.027393 12.299155 12.514447 4.361870 4.362088 14.771907 14.950546 2.509319 2.508800 15.967197 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H14O3S</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="S"
                                 id="a1"
                                 x3="-2.398384"
                                 y3="0.424977"
                                 z3="0.914058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.271325"
                                 y3="-0.173405"
                                 z3="-0.702017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.255781"
                                 y3="2.0346"
                                 z3="1.119136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.126042"
                                 y3="-0.59254"
                                 z3="2.157031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.936932"
                                 y3="-0.089011"
                                 z3="-0.279283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.419666"
                                 y3="-0.073101"
                                 z3="-0.163526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.092475"
                                 y3="-0.127897"
                                 z3="-0.517843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.068416"
                                 y3="0.040151"
                                 z3="0.145404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.223522"
                                 y3="1.057302"
                                 z3="-0.743726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.186942"
                                 y3="-1.250683"
                                 z3="0.075045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.824969"
                                 y3="1.048765"
                                 z3="-0.855082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.787869"
                                 y3="-1.273408"
                                 z3="-0.029157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.181112"
                                 y3="-1.26274"
                                 z3="-0.346328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.119455"
                                 y3="1.13102"
                                 z3="0.134366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.590443"
                                 y3="-1.250861"
                                 z3="0.326285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.715227"
                                 y3="1.062217"
                                 z3="-0.568062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.586966"
                                 y3="-1.249071"
                                 z3="-0.236608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="6.525049"
                                 y3="1.144686"
                                 z3="0.246718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.852479"
                                 y3="-1.528072"
                                 z3="-0.247593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.976173"
                                 y3="0.762225"
                                 z3="-1.133175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="7.267374"
                                 y3="-0.045186"
                                 z3="0.061193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.538003"
                                 y3="-0.527014"
                                 z3="-0.976049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.779293"
                                 y3="1.950688"
                                 z3="-1.047362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.708573"
                                 y3="-2.127462"
                                 z3="0.47314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.275474"
                                 y3="1.924137"
                                 z3="-1.215412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.208459"
                                 y3="-2.155702"
                                 z3="0.260197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.67237"
                                 y3="-2.19678"
                                 z3="-0.609779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.557623"
                                 y3="2.054245"
                                 z3="0.314706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.041368"
                                 y3="-1.99942"
                                 z3="0.905799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.259428"
                                 y3="2.052726"
                                 z3="-0.661853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.152578"
                                 y3="-2.174489"
                                 z3="-0.391919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.040995"
                                 y3="2.080469"
                                 z3="0.48848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.295235"
                                 y3="-2.521806"
                                 z3="-0.125286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.514248"
                                 y3="1.53361"
                                 z3="-1.69351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="8.359381"
                                 y3="-0.034412"
                                 z3="0.147746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-7.514658"
                                 y3="-0.750609"
                                 z3="-1.418556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                        </bondArray>
                        <formula concise="C18H14O3S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.2557999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H9O.C6H5O2S/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;7-9(8)6-4-2-1-3-5-6/h1-9H;1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,17,18,13,14,9,10,11,12,6,5,7,2;22,19,20,15,16,8,3,4,1/E:(2,3)(4,5)(6,7)(8,9);(2,3)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:36S3O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s1;;s5;s2;s1;s5;s5;s7s9;s7s10;s6;s6;s8;s8;s13;s14;s15;s16;s17s18;s19s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9526692 0.0870496 0.0849831</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= 13530 NPrTT= 69138 LenC2= 10602 LenP2D= 32912.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 256 RedAO= T EigKep= 6.15D-04 NBF= 256</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</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= 237 237 237 237 237 MxSgAt= 36 MxSgA2= 36.</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">0</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">-1315.93670551660</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.13336591695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.196660400358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.96026285983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.173103057125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.47392713924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.486335720590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.47396443778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037298539</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.41102541178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.062939025999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.32189256532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.910867153543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.04583167676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.276060888561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.51551080437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.469679127613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.57831816634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062807361970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.59866445199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020346285652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.60767714505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009012693060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.61778449189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010107346837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.61959028835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001805796457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.61975335806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000163069709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.61978774403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034385974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.61979076997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003025942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.61979102132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000251345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.61979104908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.61979105642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.61979105670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.61979105671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1316.61979105672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1316.61979106</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.310935605692e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.475617022515e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.153054772350e+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">IVT=      218722 IEndB=      218722 NGot=   402653184 MDV=   402516895</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402516895 LenY=   402450918</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">Integral accuracy reduced to 1.0D-05 until final iterations.</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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 402652564 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 670000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 3.35D+03 5.26D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 6.31D+02 6.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 5.03D+00 3.59D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 4.28D-03 8.27D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">97 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 6.89D-07 7.56D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 6.55D-11 7.43D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 1.22D-14 1.37D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 551 with 111 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 308.12 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">581.938 -2.959 211.421 -0.061 -9.364 131.013</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1140.924 -53.863 552.013 -94.684 -25.220 332.282</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">PT3777.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Dec  1 11:39:06 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-88.28617 -18.79124 -18.78086 -18.78084 -9.97055 -9.96659 -9.94328 -9.94324 -9.93798 -9.93788 -9.93742 -9.93386 -9.92813 -9.91852 -9.91841 -9.91799 -9.91783 -9.91595 -9.91560 -9.91541 -9.91519 -9.91493 -7.87839 -5.89875 -5.89661 -5.89459 -0.97814 -0.92931 -0.88862 -0.81373 -0.79781 -0.77457 -0.72490 -0.70957 -0.70788 -0.69215 -0.68228 -0.65423 -0.63607 -0.58006 -0.57207 -0.56631 -0.55385 -0.54305 -0.52642 -0.49833 -0.48521 -0.46216 -0.44422 -0.43945 -0.43818 -0.43300 -0.41902 -0.41065 -0.40841 -0.40121 -0.40069 -0.39704 -0.38956 -0.37962 -0.37462 -0.36100 -0.34946 -0.34690 -0.33796 -0.33632 -0.32817 -0.32476 -0.31099 -0.30435 -0.29240 -0.26405 -0.26174 -0.25638 -0.25528 -0.25066 -0.24479 -0.24029 -0.23543 -0.23231 -0.20494</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="175">-0.14759 -0.08467 -0.06773 -0.06594 -0.05145 -0.04340 -0.03760 -0.01355 0.00409 0.01358 0.07200 0.07681 0.08619 0.09184 0.09590 0.10658 0.11176 0.12280 0.12465 0.12533 0.13123 0.13474 0.14014 0.14082 0.15280 0.15308 0.16496 0.17844 0.18286 0.19688 0.20384 0.20587 0.21018 0.21324 0.22632 0.23650 0.24152 0.24987 0.25441 0.25833 0.27317 0.27841 0.28696 0.29856 0.29912 0.30486 0.30813 0.31430 0.31773 0.31988 0.32901 0.33153 0.33688 0.33789 0.35101 0.35522 0.35816 0.36100 0.36617 0.36885 0.37149 0.37449 0.37814 0.38228 0.38335 0.38588 0.38819 0.39050 0.39943 0.40353 0.41124 0.41832 0.41851 0.43205 0.44076 0.44558 0.44823 0.45172 0.45818 0.46909 0.47322 0.48036 0.48917 0.49769 0.51971 0.54496 0.55577 0.56521 0.57872 0.58391 0.58820 0.59723 0.61006 0.61460 0.62343 0.62868 0.63279 0.63598 0.65197 0.65327 0.67612 0.68145 0.69069 0.69593 0.70496 0.74727 0.75014 0.76383 0.77770 0.78671 0.81562 0.83129 0.83348 0.85993 0.87004 0.89270 0.89828 0.91316 0.91892 0.92494 0.93580 0.95375 0.96197 0.97986 0.99074 1.00088 1.01665 1.01858 1.03046 1.03913 1.05074 1.10589 1.12130 1.14199 1.15726 1.19203 1.19659 1.21509 1.22713 1.25347 1.28611 1.30745 1.32598 1.42129 1.44848 1.45957 1.47550 1.49789 1.73302 5.07321 5.11022 5.12755 7.35010 22.25002 22.25207 22.41994 22.49726 22.52103 22.52445 22.54576 22.56361 22.58500 22.60506 22.61592 22.63932 22.67043 22.69526 22.70201 22.74095 22.75709 22.77779 41.39933 41.42572 41.54414 191.58612</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">S O O O C C C C C C 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">0.946193 -0.383569 -0.502833 -0.502829 0.362034 0.340622 0.305879 -0.041172 -0.357811 -0.359077 -0.345721 -0.343034 -0.384043 -0.382629 -0.243375 -0.244515 -0.233398 -0.233227 -0.199060 -0.198581 -0.236978 -0.214951 0.240627 0.241161 0.254955 0.253315 0.237945 0.239666 0.283306 0.284190 0.228685 0.229209 0.243444 0.243537 0.232703 0.239332</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">S O O O C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">0.946193 -0.383569 -0.502833 -0.502829 0.362034 0.340622 0.305879 -0.041172 -0.117184 -0.117915 -0.090766 -0.089718 -0.146098 -0.142963 0.039931 0.039675 -0.004713 -0.004018 0.044383 0.044957 -0.004275 0.024381</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.12523148e-01 -5.73559638e-01 -1.18278779e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.81938286e+02 -2.95864652e+00 2.11421229e+02 -6.12185284e-02 -9.36359680e+00 1.31012956e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.2466 -0.0008 -0.0001 0.0021 0.6469 6.8746 10.2134 18.6691 20.9358</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">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|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="102">7.9910 18.5866 20.8804 37.2685 52.3278 71.4269 82.6323 107.8154 142.7105 158.4617 167.8798 179.3118 241.3554 260.7040 290.6494 332.2665 340.1928 371.8336 394.9916 402.9600 404.3962 413.7267 425.4781 454.3679 494.7736 508.2664 552.0958 578.3425 601.4903 612.0234 631.1833 656.9129 686.5858 699.0417 704.4786 733.1240 758.4039 775.7743 814.4582 821.0473 827.9929 847.8625 848.9966 860.3696 922.2368 933.6768 933.9418 965.5106 971.8610 974.7187 976.2734 983.6743 988.0687 991.7981 996.1215 1004.9507 1007.5840 1007.6233 1038.1823 1046.8434 1078.1782 1087.1023 1111.3040 1154.5077 1174.0359 1175.0219 1178.6758 1194.2891 1222.2500 1292.4918 1296.0853 1304.3000 1311.1798 1348.2889 1376.2229 1384.7443 1426.5997 1437.1338 1437.9207 1451.8112 1463.7734 1500.3119 1539.3026 1576.2403 1583.1081 1596.9006 1602.5950 1610.6574 3125.9125 3130.3903 3139.5030 3141.3216 3141.9625 3145.4942 3151.1853 3152.1842 3160.1221 3167.3798 3169.0887 3169.4220 3173.1641 3177.5940</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">6.1623 4.1208 6.8252 5.1922 6.7598 3.8627 7.0339 5.6060 7.7045 6.4985 5.7003 7.6294 8.1146 7.0450 7.2885 7.0517 6.3055 8.8710 5.3015 2.8218 2.9350 3.1969 6.6913 5.6313 4.2669 3.8095 3.5762 3.8337 6.4825 6.5475 6.9372 6.9648 2.4477 1.7394 5.7838 2.9452 1.4036 2.1028 11.7358 4.4625 1.3646 1.2439 1.2716 1.7915 1.4428 1.3441 17.4196 1.3753 1.4246 1.4473 6.3837 1.3892 4.5558 5.2055 1.3216 1.3365 2.9371 4.1607 1.9193 2.1088 1.5472 1.6326 1.3620 1.6973 1.0555 1.0540 1.1225 1.1793 1.8209 3.0657 1.3168 1.2974 1.5950 2.5347 7.7524 8.5975 4.3413 2.2527 2.4114 2.0263 2.1011 2.6923 6.1215 5.8466 6.0153 5.8550 6.9091 6.0576 1.0846 1.0875 1.0860 1.0903 1.0885 1.0898 1.0887 1.0961 1.0929 1.1016 1.0959 1.0969 1.0971 1.1015</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0002 0.0008 0.0018 0.0042 0.0109 0.0116 0.0283 0.0384 0.0924 0.0961 0.0947 0.1445 0.2785 0.2821 0.3628 0.4587 0.4300 0.7226 0.4873 0.2700 0.2828 0.3224 0.7137 0.6850 0.6154 0.5798 0.6422 0.7555 1.3818 1.4450 1.6283 1.7708 0.6798 0.5008 1.6912 0.9326 0.4757 0.7456 4.5867 1.7724 0.5512 0.5269 0.5400 0.7813 0.7230 0.6903 8.9522 0.7554 0.7928 0.8102 3.5848 0.7920 2.6205 3.0169 0.7726 0.7953 1.7568 2.4889 1.2188 1.3616 1.0597 1.1368 0.9911 1.3329 0.8572 0.8574 0.9188 0.9911 1.6027 3.0174 1.3033 1.3004 1.6156 2.7148 8.6510 9.7131 5.2057 2.7412 2.9376 2.5163 2.6525 3.5706 8.5458 8.5585 8.8824 8.7970 10.4548 9.2589 6.2443 6.2787 6.3065 6.3388 6.3312 6.3529 6.3696 6.4169 6.4302 6.5112 6.4847 6.4921 6.5086 6.5531</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.9287 0.5061 2.0147 0.1582 0.1914 2.6183 7.9526 2.6356 1.7134 23.0472 1.5589 13.3521 34.3715 27.1478 25.1577 1.0698 5.6976 13.8572 4.2629 0.0019 4.6347 0.3430 75.5561 69.3978 104.5039 1.8260 5.1134 12.4101 0.0008 0.0786 0.1203 6.8595 28.6505 47.6345 10.5729 22.4394 69.7578 51.5704 62.7819 12.0039 1.3025 0.2855 1.2465 64.2940 1.7930 1.9516 60.2583 0.8211 0.2640 1.8410 15.7285 0.0055 0.0156 10.4124 0.0309 1.1187 0.8012 3.8712 2.7471 28.3905 5.0462 8.6435 8.9322 73.4549 0.0141 0.0130 22.3062 16.8292 4.8587 19.8651 1.2386 3.1004 2.2622 0.0357 0.5010 6.1619 11.1816 17.9505 2.3772 20.9102 18.8484 1.4409 0.3164 15.6624 1.8288 192.3608 0.5096 3.6399 7.8469 0.7695 0.7776 25.3129 3.7679 0.3360 10.4129 37.0127 2.1718 43.6289 6.7230 4.5781 5.4059 41.0261</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">16 8 8 8 6 6 6 6 6 6 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 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="11016">0.00 0.08 -0.03 0.00 0.20 -0.07 -0.13 0.09 0.04 0.12 0.05 -0.08 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.15 -0.05 0.00 -0.02 0.01 0.05 0.06 -0.02 -0.06 0.06 -0.01 0.05 0.12 -0.04 -0.05 0.12 -0.04 -0.05 -0.06 0.03 0.04 -0.06 0.01 0.13 -0.08 -0.05 -0.11 -0.04 0.09 -0.05 -0.12 0.05 0.04 -0.12 0.04 0.13 -0.16 -0.03 -0.10 -0.12 0.11 -0.01 -0.15 0.05 0.02 -0.18 0.06 0.09 0.04 -0.02 -0.10 0.05 0.00 0.09 0.14 -0.05 -0.09 0.14 -0.04 -0.09 -0.04 0.02 0.08 -0.03 0.00 0.21 -0.07 -0.12 -0.20 0.01 0.14 -0.09 -0.15 0.06 0.08 -0.14 0.04 0.23 -0.21 -0.07 -0.19 -0.13 0.18 -0.01 -0.20 0.07 0.02 -0.24 0.07 -0.01 0.05 -0.01 0.00 0.01 0.01 -0.02 0.06 -0.08 -0.01 0.11 0.04 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 0.00 0.00 -0.01 0.04 0.13 0.01 -0.04 -0.11 -0.01 0.05 0.13 0.01 -0.04 -0.10 0.00 0.02 -0.16 0.00 -0.05 0.15 -0.02 0.02 0.12 0.03 -0.06 -0.11 0.00 0.01 -0.17 0.00 -0.05 0.14 -0.01 -0.02 0.12 0.04 -0.10 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               <property dictRef="cc:thermochemistry">
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                             dictRef="cc:moi.eigenvectors"
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                             units="nonsi:hartree">-1316.333148</scalar>
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                             units="nonsi:hartree">-1316.405594</scalar>
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               </property>
               <property>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H9O.C6H5O2S/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;7-9(8)6-4-2-1-3-5-6/h1-9H;1-5H">
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            </molecule>
         </module>
      </module>
   </module>
</module>
