<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000282476</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(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">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.00003"
                        y3="1.3612"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.73055"
                        y3="-1.08671"
                        z3="0.00029"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.73041"
                        y3="-1.08677"
                        z3="0.00021"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.26447"
                        y3="0.18476"
                        z3="0.00015"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.26443"
                        y3="0.18466"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.65594"
                        y3="0.61422"
                        z3="0.00016"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.65593"
                        y3="0.61401"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.42916"
                        y3="-2.35033"
                        z3="0.00049"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.42893"
                        y3="-2.35044"
                        z3="0.00034"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.72431"
                        y3="-3.51205"
                        z3="0.00062"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.72398"
                        y3="-3.5121"
                        z3="0.00052"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.32835"
                        y3="0.82209"
                        z3="1.21623"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.32859"
                        y3="0.82072"
                        z3="-1.21624"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.32889"
                        y3="0.82031"
                        z3="-1.21593"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.32867"
                        y3="0.82116"
                        z3="1.21592"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.66253"
                        y3="1.23621"
                        z3="1.21127"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.6628"
                        y3="1.23474"
                        z3="-1.21141"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.66306"
                        y3="1.23443"
                        z3="-1.21099"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.66288"
                        y3="1.23517"
                        z3="1.21085"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.33087"
                        y3="1.44344"
                        z3="0.00014"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.33093"
                        y3="1.44302"
                        z3="-0.00034"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.51797"
                        y3="-2.32802"
                        z3="0.00054"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.51774"
                        y3="-2.32822"
                        z3="0.00029"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.22683"
                        y3="-4.47802"
                        z3="0.00076"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.22642"
                        y3="-4.47812"
                        z3="0.00064"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.80751"
                        y3="0.65825"
                        z3="2.1587"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.80791"
                        y3="0.65607"
                        z3="-2.15865"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.80845"
                        y3="0.6551"
                        z3="-2.15838"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.80806"
                        y3="0.65684"
                        z3="2.15843"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.1827"
                        y3="1.39787"
                        z3="2.15415"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.18316"
                        y3="1.39551"
                        z3="-2.15434"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.18365"
                        y3="1.39472"
                        z3="-2.15387"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.18331"
                        y3="1.39628"
                        z3="2.15369"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.36998"
                        y3="1.76689"
                        z3="0.00013"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.37006"
                        y3="1.76639"
                        z3="-0.00043"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" 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 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <formula concise="C20H14S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.2789999999998</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/C20H14S/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)20(21-19)16-11-5-2-6-12-16/h1-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,18,17,19,10,11,12,14,13,15,8,9,6,7,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5;s2;s3;s8;s9s10;s6;s7;s6;s7;s12;s13;s14;s15;s16s18;s17s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32539.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=000282476.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">000282476</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">32 12 12 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="35">31.9720718 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 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="35">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="35">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 2 2 2 3 3 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">4 5 3 4 8 5 9 6 7 12 14 13 15 10 22 11 23 11 24 25 16 26 17 27 18 28 19 29 20 30 21 31 20 32 21 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.7271 1.7271 1.461 1.379 1.4439 1.379 1.4439 1.4562 1.4562 1.4051 1.4051 1.4051 1.4051 1.3588 1.089 1.3588 1.089 1.4483 1.0889 1.0889 1.397 1.0892 1.397 1.0892 1.397 1.0892 1.397 1.0892 1.3987 1.0889 1.3987 1.0889 1.3987 1.0889 1.3987 1.0889 1.0883 1.0883</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">4 3 3 4 2 2 5 1 1 2 1 1 3 4 4 12 5 5 13 2 2 10 3 3 11 8 8 11 9 9 10 6 6 16 7 7 17 6 6 18 7 7 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 2 2 2 3 3 3 4 4 4 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">5 4 8 8 5 9 9 2 6 6 3 7 7 12 14 14 13 15 15 10 22 22 11 23 23 11 24 24 10 25 25 16 26 26 17 27 27 18 28 28 19 29 29 20 30 30 21 31 31 20 32 32 21 33 33 18 34 34 19 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">94.1278 112.7808 118.9344 128.2848 112.7807 118.9345 128.2849 110.1554 119.9138 129.9308 110.1554 119.9139 129.9307 120.0606 120.0597 119.8797 120.06 120.0603 119.8797 119.8167 117.7627 122.4206 119.8167 117.7627 122.4207 121.2489 121.2693 117.4818 121.2489 121.2694 117.4818 119.8572 119.8547 120.288 119.8572 119.8545 120.2882 119.8572 119.8544 120.2884 119.8571 119.8545 120.2883 120.2204 119.8126 119.967 120.2204 119.8127 119.967 120.2203 119.8126 119.967 120.2204 119.8126 119.967 119.965 120.0174 120.0176 119.965 120.0175 120.0175</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="92">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 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">5 5 4 4 4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 5 5 1 1 2 2 1 1 3 3 4 4 14 14 4 4 12 12 5 5 15 15 5 5 13 13 2 2 22 22 3 3 23 23 8 8 24 24 6 6 26 26 7 7 27 27 6 6 28 28 7 7 29 29 12 12 30 30 13 13 31 31 14 14 32 32 15 15 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">4 4 5 5 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">2 6 3 7 5 9 5 9 1 6 1 6 10 22 10 22 1 7 1 7 11 23 11 23 12 14 12 14 13 15 13 15 16 26 16 26 18 28 18 28 17 27 17 27 19 29 19 29 11 24 11 24 10 25 10 25 9 25 9 25 20 30 20 30 21 31 21 31 20 32 20 32 21 33 21 33 18 34 18 34 19 35 19 35 16 34 16 34 17 35 17 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">-0.0007 -179.9996 0.0007 -179.9996 0.0 179.9998 -179.9995 0.0002 0.0005 179.9993 180.0 -0.0012 0.0001 -179.9996 -179.9993 0.0009 -0.0005 179.9999 179.9998 0.0001 0.0003 -179.9996 -180.0 0.0001 -89.9934 90.0638 90.0078 -89.9349 -90.0313 90.0259 89.9683 -89.9745 179.8944 -0.1944 -0.1628 179.7484 -179.8945 0.1938 0.1627 -179.7491 179.8943 -0.1942 -0.1628 179.7488 -179.8944 0.1943 0.1626 -179.7487 -0.0011 -179.9991 179.9987 0.0007 -0.0012 -179.9993 179.9987 0.0007 0.0017 179.9997 179.9998 -0.0022 0.0474 -179.9502 -179.8633 0.139 0.0475 -179.9501 -179.8637 0.1387 -0.0473 179.95 179.8641 -0.1386 -0.0473 179.9503 179.8637 -0.1388 0.0682 -179.9466 -179.9341 0.051 0.0682 -179.9466 -179.9342 0.0509 -0.0683 179.9466 179.9344 -0.0507 -0.0683 179.9465 179.9342 -0.051</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">201</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 12561 NPrTT= 64028 LenC2= 10898 LenP2D= 34791.</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= 246 RedAO= T EigKep= 4.87D-04 NBF= 246</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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 4 out of a maximum of 201</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="99">0.01344 0.01345 0.01542 0.01587 0.01704 0.01724 0.01815 0.01816 0.01824 0.01844 0.01929 0.02025 0.02031 0.02034 0.02053 0.02070 0.02070 0.02079 0.02081 0.02081 0.02102 0.02102 0.02105 0.02106 0.02112 0.02116 0.02117 0.02117 0.02119 0.02120 0.02191 0.02351 0.13509 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16025 0.16052 0.21231 0.22000 0.22000 0.22000 0.22000 0.22017 0.22756 0.23473 0.23634 0.24498 0.24997 0.24997 0.25000 0.25000 0.25203 0.26003 0.32112 0.34527 0.34905 0.34905 0.34905 0.34924 0.34925 0.34938 0.34938 0.34939 0.34940 0.34944 0.34956 0.34993 0.35012 0.35033 0.37387 0.37440 0.37507 0.37799 0.39919 0.41451 0.41598 0.41614 0.41614 0.45062 0.45062 0.45366 0.45665 0.45896 0.45896 0.46125 0.46303 0.48089 0.49014 0.50946 0.52320</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.55199173D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00199332 0.00000192 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000070 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="191">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 D88 D89 D90 D91 D92</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="191">3.40642 3.40642 2.77576 2.65532 2.72688 2.65532 2.72688 2.80615 2.80615 2.68631 2.68631 2.68631 2.68631 2.62649 2.06990 2.62649 2.06990 2.73315 2.07124 2.07124 2.66989 2.07047 2.66989 2.07047 2.66989 2.07047 2.66989 2.07047 2.67278 2.07078 2.67278 2.07078 2.67278 2.07077 2.67278 2.07078 2.07091 2.07091 1.60961 1.98436 2.08376 2.21506 1.98436 2.08376 2.21506 1.92322 2.10952 2.25044 1.92322 2.10952 2.25044 2.10533 2.10526 2.07251 2.10529 2.10531 2.07251 2.08454 2.08364 2.11500 2.08454 2.08364 2.11500 2.11488 2.09463 2.07367 2.11488 2.09463 2.07367 2.10519 2.07818 2.09981 2.10520 2.07817 2.09981 2.10520 2.07817 2.09982 2.10519 2.07818 2.09981 2.09715 2.09053 2.09550 2.09715 2.09053 2.09550 2.09715 2.09053 2.09550 2.09715 2.09053 2.09550 2.08917 2.09701 2.09701 2.08917 2.09701 2.09701 -0.00001 -3.14153 0.00001 3.14156 -0.00001 3.14158 -3.14157 0.00002 0.00001 3.14152 3.14157 -0.00010 -0.00002 3.14156 -3.14158 0.00000 -0.00001 -3.14154 3.14159 0.00005 -0.00001 3.14159 3.14158 -0.00001 -1.57639 1.57939 1.56529 -1.56211 -1.57802 1.57777 1.56352 -1.56388 -3.12653 0.01345 0.00113 3.14111 3.12652 -0.01350 -0.00115 -3.14116 -3.12652 0.01348 0.00114 3.14114 3.12652 -0.01348 -0.00114 -3.14114 0.00000 3.14159 -3.14158 0.00001 -0.00001 -3.14159 3.14158 0.00000 0.00001 3.14159 -3.14157 0.00001 -0.00102 3.14109 -3.14098 0.00113 -0.00103 3.14110 -3.14101 0.00112 0.00104 -3.14111 3.14104 -0.00111 0.00103 -3.14110 3.14101 -0.00112 0.00089 -3.13938 -3.14122 0.00170 0.00090 -3.13938 -3.14123 0.00168 -0.00090 3.13937 3.14125 -0.00166 -0.00090 3.13938 3.14123 -0.00168</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="191">0.00016 0.00016 -0.00004 -0.00028 0.00016 -0.00028 0.00016 -0.00026 -0.00026 0.00002 0.00002 0.00002 0.00002 -0.00020 0.00000 -0.00020 0.00000 0.00012 -0.00003 -0.00003 -0.00006 -0.00003 -0.00006 -0.00003 -0.00006 -0.00003 -0.00006 -0.00003 -0.00004 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00003 -0.00003 -0.00005 0.00008 -0.00005 -0.00002 0.00008 -0.00005 -0.00002 -0.00005 -0.00023 0.00029 -0.00005 -0.00023 0.00029 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00006 -0.00005 -0.00001 0.00006 -0.00005 -0.00001 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00005 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -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 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 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 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="191">0.00080 0.00080 -0.00017 -0.00014 -0.00005 -0.00014 -0.00005 -0.00022 -0.00022 -0.00003 -0.00003 -0.00003 -0.00003 0.00016 -0.00007 0.00016 -0.00007 -0.00029 -0.00001 -0.00001 -0.00004 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 -0.00005 -0.00003 -0.00005 -0.00003 -0.00005 -0.00003 -0.00005 -0.00003 -0.00002 -0.00002 -0.00017 0.00022 0.00001 -0.00023 0.00022 0.00001 -0.00023 -0.00013 0.00003 0.00010 -0.00013 0.00003 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 -0.00029 0.00000 0.00030 -0.00029 -0.00001 -0.00029 0.00030 -0.00001 -0.00029 0.00030 -0.00001 -0.00004 0.00004 -0.00001 -0.00004 0.00004 -0.00001 -0.00004 0.00004 -0.00001 -0.00004 0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 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 -0.00006 0.00014 -0.00006 0.00014 -0.00010 0.00009 -0.00010 0.00009 0.00024 0.00031 0.00005 0.00011 -0.00024 -0.00031 -0.00005 -0.00012 0.00024 0.00031 0.00005 0.00012 -0.00024 -0.00031 -0.00005 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00003 -0.00008 0.00003 -0.00002 -0.00003 -0.00008 -0.00003 0.00002 0.00003 0.00008 -0.00003 0.00002 0.00003 0.00008 -0.00011 -0.00007 -0.00006 -0.00002 -0.00011 -0.00007 -0.00006 -0.00002 0.00011 0.00007 0.00006 0.00002 0.00011 0.00007 0.00006 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="191">0.00022 0.00022 -0.00005 -0.00050 0.00044 -0.00050 0.00044 -0.00056 -0.00056 0.00008 0.00008 0.00008 0.00008 -0.00045 0.00004 -0.00045 0.00004 0.00045 -0.00006 -0.00006 -0.00011 -0.00006 -0.00011 -0.00006 -0.00011 -0.00006 -0.00011 -0.00006 -0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00000 -0.00008 -0.00008 -0.00003 0.00014 -0.00017 0.00003 0.00014 -0.00017 0.00003 -0.00013 -0.00099 0.00112 -0.00013 -0.00099 0.00112 -0.00002 -0.00005 0.00008 -0.00003 -0.00003 0.00008 0.00026 -0.00039 0.00013 0.00026 -0.00039 0.00013 -0.00009 -0.00014 0.00024 -0.00009 -0.00014 0.00024 -0.00007 0.00013 -0.00006 -0.00007 0.00012 -0.00006 -0.00007 0.00012 -0.00006 -0.00007 0.00013 -0.00006 -0.00003 0.00004 -0.00002 -0.00003 0.00004 -0.00002 -0.00003 0.00004 -0.00002 -0.00003 0.00004 -0.00002 0.00011 -0.00005 -0.00005 0.00011 -0.00005 -0.00005 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00113 0.00009 0.00115 0.00012 0.00044 -0.00059 0.00044 -0.00059 -0.00100 -0.00105 0.00002 -0.00004 0.00099 0.00103 -0.00002 0.00002 -0.00099 -0.00104 0.00002 -0.00003 0.00099 0.00105 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00005 -0.00015 0.00011 -0.00022 0.00006 -0.00017 0.00011 0.00022 -0.00006 0.00018 -0.00010 0.00021 -0.00006 0.00016 -0.00011 0.00041 -0.00009 0.00014 -0.00035 0.00041 -0.00008 0.00014 -0.00036 -0.00041 0.00008 -0.00013 0.00037 -0.00041 0.00009 -0.00014 0.00036</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="191">0.00103 0.00103 -0.00022 -0.00064 0.00039 -0.00064 0.00039 -0.00079 -0.00079 0.00005 0.00005 0.00005 0.00005 -0.00030 -0.00003 -0.00030 -0.00003 0.00016 -0.00007 -0.00007 -0.00014 -0.00009 -0.00014 -0.00009 -0.00014 -0.00009 -0.00014 -0.00009 -0.00009 -0.00003 -0.00009 -0.00003 -0.00009 -0.00003 -0.00009 -0.00003 -0.00010 -0.00010 -0.00020 0.00036 -0.00016 -0.00020 0.00036 -0.00016 -0.00020 -0.00026 -0.00096 0.00122 -0.00026 -0.00096 0.00122 -0.00002 -0.00005 0.00007 -0.00003 -0.00003 0.00007 0.00026 -0.00009 -0.00017 0.00026 -0.00009 -0.00017 -0.00010 -0.00043 0.00053 -0.00010 -0.00043 0.00053 -0.00008 0.00009 -0.00001 -0.00007 0.00009 -0.00001 -0.00007 0.00009 -0.00001 -0.00007 0.00009 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00009 -0.00005 -0.00005 0.00009 -0.00005 -0.00005 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00107 0.00023 0.00109 0.00026 0.00034 -0.00049 0.00034 -0.00050 -0.00075 -0.00075 0.00007 0.00007 0.00075 0.00073 -0.00007 -0.00010 -0.00075 -0.00074 0.00007 0.00009 0.00075 0.00074 -0.00007 -0.00008 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00018 0.00003 -0.00018 0.00003 -0.00019 0.00004 -0.00020 0.00002 0.00019 -0.00004 0.00021 -0.00002 0.00018 -0.00004 0.00020 -0.00002 0.00029 -0.00016 0.00008 -0.00037 0.00030 -0.00016 0.00007 -0.00038 -0.00030 0.00015 -0.00007 0.00039 -0.00030 0.00016 -0.00007 0.00038</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="191">3.40744 3.40744 2.77554 2.65468 2.72727 2.65468 2.72727 2.80536 2.80536 2.68635 2.68635 2.68635 2.68635 2.62619 2.06987 2.62619 2.06987 2.73331 2.07117 2.07117 2.66974 2.07038 2.66974 2.07038 2.66974 2.07038 2.66974 2.07038 2.67269 2.07075 2.67269 2.07075 2.67269 2.07075 2.67269 2.07075 2.07081 2.07081 1.60942 1.98472 2.08360 2.21486 1.98472 2.08360 2.21486 1.92296 2.10857 2.25166 1.92296 2.10857 2.25166 2.10531 2.10522 2.07258 2.10525 2.10528 2.07258 2.08480 2.08355 2.11484 2.08480 2.08355 2.11483 2.11478 2.09420 2.07420 2.11478 2.09420 2.07420 2.10512 2.07827 2.09980 2.10512 2.07826 2.09980 2.10512 2.07826 2.09980 2.10512 2.07827 2.09980 2.09715 2.09056 2.09548 2.09714 2.09056 2.09548 2.09714 2.09056 2.09549 2.09715 2.09056 2.09548 2.08926 2.09696 2.09696 2.08926 2.09696 2.09696 -0.00001 -3.14151 0.00001 3.14155 -0.00001 3.14158 -3.14156 0.00003 0.00001 3.14150 3.14156 -0.00014 -0.00002 3.14155 -3.14157 0.00001 0.00000 -3.14154 -3.14159 0.00007 -0.00001 3.14159 3.14157 -0.00001 -1.57533 1.57962 1.56638 -1.56185 -1.57767 1.57728 1.56385 -1.56438 -3.12728 0.01270 0.00120 3.14119 3.12726 -0.01278 -0.00122 -3.14126 -3.12727 0.01275 0.00121 3.14123 3.12727 -0.01274 -0.00121 -3.14122 0.00000 3.14158 -3.14157 0.00001 -0.00001 -3.14159 3.14157 0.00000 0.00001 3.14159 -3.14157 0.00001 -0.00119 3.14112 -3.14116 0.00116 -0.00122 3.14114 -3.14121 0.00114 0.00124 -3.14115 3.14126 -0.00112 0.00121 -3.14113 3.14120 -0.00114 0.00118 -3.13954 -3.14114 0.00132 0.00119 -3.13953 -3.14116 0.00130 -0.00120 3.13952 3.14118 -0.00128 -0.00119 3.13953 3.14116 -0.00130</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">0.000285 0.000067 0.008490 0.001994</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.522140e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 2 2 3 3 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">4 5 3 4 8 5 9 6 7 12 14 13 15 10 22 11 23 11 24 25 16 26 17 27 18 28 19 29 20 30 21 31 20 32 21 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.8026 1.8026 1.4689 1.4051 1.443 1.4051 1.443 1.4849 1.4849 1.4215 1.4215 1.4215 1.4215 1.3899 1.0953 1.3899 1.0953 1.4463 1.0961 1.0961 1.4128 1.0956 1.4128 1.0956 1.4128 1.0956 1.4128 1.0956 1.4144 1.0958 1.4144 1.0958 1.4144 1.0958 1.4144 1.0958 1.0959 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</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">4 3 3 4 2 2 5 1 1 2 1 1 3 4 4 12 5 5 13 2 2 10 3 3 11 8 8 11 9 9 10 6 6 16 7 7 17 6 6 18 7 7 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 2 2 2 3 3 3 4 4 4 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">5 4 8 8 5 9 9 2 6 6 3 7 7 12 14 14 13 15 15 10 22 22 11 23 23 11 24 24 10 25 25 16 26 26 17 27 27 18 28 28 19 29 29 20 30 30 21 31 31 20 32 32 21 33 33 18 34 34 19 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">92.2241 113.6956 119.3909 126.9135 113.6956 119.3909 126.9135 110.1923 120.8668 128.9409 110.1923 120.8668 128.9408 120.6266 120.6226 118.746 120.624 120.6252 118.746 119.4353 119.3839 121.1808 119.4354 119.3839 121.1808 121.1738 120.0137 118.8125 121.1738 120.0137 118.8125 120.6187 119.071 120.3103 120.6189 119.0706 120.3104 120.619 119.0704 120.3106 120.6187 119.0708 120.3104 120.1581 119.7787 120.0632 120.1579 119.7787 120.0634 120.1579 119.7787 120.0635 120.1581 119.7786 120.0633 119.7003 120.1497 120.1499 119.7003 120.1498 120.1498</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="91">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 D88 D89 D90 D91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">5 5 4 4 4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 5 5 1 1 2 2 1 1 3 3 4 4 14 14 4 4 12 12 5 5 15 15 5 5 13 13 2 2 22 22 3 3 23 23 8 8 24 24 6 6 26 26 7 7 27 27 6 6 28 28 7 7 29 29 12 12 30 30 13 13 31 31 14 14 32 32 15 15 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">4 4 5 5 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 7 7 7 7 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 10 10 10 10 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">2 6 3 7 5 9 5 9 1 6 1 6 10 22 10 22 1 7 1 7 11 23 11 23 12 14 12 14 13 15 13 15 16 26 16 26 18 28 18 28 17 27 17 27 19 29 19 29 11 24 11 24 10 25 10 25 9 25 9 25 20 30 20 30 21 31 21 31 20 32 20 32 21 33 21 33 18 34 18 34 19 35 19 35 16 34 16 34 17 35 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">-0.0008 -179.9965 0.0006 179.9979 -0.0003 179.9994 -179.9986 0.0011 0.0008 179.996 179.9989 -0.0058 -0.001 179.9982 -179.9991 0.0002 -0.0003 -179.9973 -180.0 0.003 -0.0003 179.9999 179.9993 -0.0004 -90.3207 90.4926 89.6845 -89.5022 -90.4137 90.3997 89.583 -89.6036 -179.1369 0.7707 0.0648 179.9724 179.1362 -0.7737 -0.0656 -179.9755 -179.1363 0.7725 0.0653 179.9742 179.1364 -0.7722 -0.0652 -179.9738 0.0001 179.9996 -179.9991 0.0004 -0.0005 -179.9998 179.9992 -0.0001 0.0007 180.0 -179.9989 0.0005 -0.0582 179.9712 -179.9647 0.0647 -0.0591 179.9717 -179.9668 0.0639 0.0598 -179.9721 179.9686 -0.0633 0.059 -179.9715 179.9664 -0.0641 0.051 -179.8734 -179.9785 0.0971 0.0514 -179.873 -179.9795 0.0962 -0.0518 179.8726 179.9802 -0.0954 -0.0513 179.873 179.9793</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.000027"
                                 y3="1.361198"
                                 z3="-0.000074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.730552"
                                 y3="-1.086712"
                                 z3="0.000287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.730414"
                                 y3="-1.08677"
                                 z3="0.000213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.264469"
                                 y3="0.184762"
                                 z3="0.000153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.26443"
                                 y3="0.184663"
                                 z3="0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.655935"
                                 y3="0.614223"
                                 z3="0.000156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.65593"
                                 y3="0.614014"
                                 z3="-0.000097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.429163"
                                 y3="-2.350331"
                                 z3="0.000493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.428926"
                                 y3="-2.350444"
                                 z3="0.000343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.724312"
                                 y3="-3.512045"
                                 z3="0.000617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.723983"
                                 y3="-3.512102"
                                 z3="0.000524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.32835"
                                 y3="0.822094"
                                 z3="1.21623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.328587"
                                 y3="0.820724"
                                 z3="-1.216236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.328886"
                                 y3="0.820313"
                                 z3="-1.215927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.328672"
                                 y3="0.821161"
                                 z3="1.215922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.662527"
                                 y3="1.236209"
                                 z3="1.211274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.662795"
                                 y3="1.23474"
                                 z3="-1.211411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.663061"
                                 y3="1.234434"
                                 z3="-1.210991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.66288"
                                 y3="1.235173"
                                 z3="1.210854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.330869"
                                 y3="1.443441"
                                 z3="0.000136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.330929"
                                 y3="1.443024"
                                 z3="-0.000339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.517972"
                                 y3="-2.328018"
                                 z3="0.000539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.517736"
                                 y3="-2.328216"
                                 z3="0.000292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.226827"
                                 y3="-4.478023"
                                 z3="0.000758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.226421"
                                 y3="-4.47812"
                                 z3="0.000637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.807511"
                                 y3="0.658249"
                                 z3="2.158701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.807905"
                                 y3="0.656065"
                                 z3="-2.158652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.808453"
                                 y3="0.655096"
                                 z3="-2.158383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.808056"
                                 y3="0.656839"
                                 z3="2.158433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.182702"
                                 y3="1.397874"
                                 z3="2.15415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.183157"
                                 y3="1.395507"
                                 z3="-2.154337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.18365"
                                 y3="1.394722"
                                 z3="-2.153874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.183308"
                                 y3="1.396276"
                                 z3="2.153687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.369976"
                                 y3="1.766889"
                                 z3="0.000129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.37006"
                                 y3="1.766391"
                                 z3="-0.000433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" 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 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C20H14S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.2789999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H14S/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)20(21-19)16-11-5-2-6-12-16/h1-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,18,17,19,10,11,12,14,13,15,8,9,6,7,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5;s2;s3;s8;s9s10;s6;s7;s6;s7;s12;s13;s14;s15;s16s18;s17s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.554605 0.000000 2.554606 1.460966 0.000000 1.727122 1.379026 2.365661 0.000000 1.727122 2.365660 1.379027 2.528899 0.000000 2.759005 2.569101 3.789556 1.456233 3.943829 0.000000 2.759004 3.789555 2.569101 3.943829 1.456233 5.311865 0.000000 3.977189 1.443880 2.502071 2.540437 3.698870 3.208356 5.047309 0.000000 3.977190 2.502072 1.443881 3.698871 2.540438 5.047310 3.208356 2.858089 0.000000 4.926780 2.425341 2.828107 3.736061 4.197707 4.556013 5.333892 1.358821 2.446579 0.000000 4.926780 2.828107 2.425341 4.197707 3.736061 5.333892 4.556013 2.446579 1.358821 1.448295 0.000000 3.584428 3.445375 4.647152 2.478838 4.793652 1.405058 6.110185 3.892198 5.845943 5.200336 6.056781 0.000000 3.584756 4.647026 3.445110 4.793768 2.478832 6.110381 1.405059 5.845700 3.891668 6.056369 5.199793 7.087433 0.000000 3.585041 3.444889 4.646921 2.478829 4.793865 1.405060 6.110550 3.891222 5.845493 5.199338 6.056015 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                  <module cmlx:templateRef="l202.rotconst">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                             rows="246">0.74104 1.22733 0.97810 1.00615 1.08842 0.86244 1.79170 1.80131 1.80445 0.21118 0.20933 0.20966 0.62192 0.75076 0.78036 0.26669 0.53149 0.79351 1.17430 0.81377 0.75195 0.38066 0.90781 0.91855 0.80490 -0.16639 -0.18666 0.19295 1.17430 0.81377 0.75195 0.38066 0.90781 0.91855 0.80490 -0.16640 -0.18666 0.19295 1.17419 0.81373 0.72585 0.75595 0.90167 0.89057 0.86895 -0.04669 0.07055 0.37331 1.17419 0.81373 0.72585 0.75595 0.90168 0.89056 0.86895 -0.04670 0.07055 0.37331 1.17430 0.81381 0.75160 0.41809 0.89372 0.80216 0.93040 -0.15530 0.19535 -0.20325 1.17430 0.81381 0.75160 0.41809 0.89372 0.80215 0.93040 -0.15532 0.19537 -0.20325 1.17434 0.81395 0.75191 0.54477 0.94857 0.91613 0.76796 0.17866 0.07796 0.23639 1.17434 0.81395 0.75191 0.54477 0.94858 0.91613 0.76796 0.17865 0.07796 0.23639 1.17438 0.81412 0.75395 0.51675 0.91159 0.94593 0.76477 -0.00178 0.10470 0.25293 1.17438 0.81412 0.75395 0.51675 0.91159 0.94593 0.76477 -0.00179 0.10472 0.25293 1.17439 0.81394 0.75483 0.54137 0.91442 0.77017 0.93562 0.07096 0.22207 0.18421 1.17439 0.81394 0.75483 0.54137 0.91442 0.77017 0.93561 0.07093 0.22211 0.18420 1.17439 0.81394 0.75483 0.54136 0.91441 0.77018 0.93562 0.07091 0.22213 0.18422 1.17439 0.81394 0.75483 0.54137 0.91442 0.77017 0.93562 0.07092 0.22210 0.18423 1.17439 0.81412 0.75599 0.50997 0.91244 0.77025 0.93916 0.03558 0.22047 0.09173 1.17439 0.81412 0.75599 0.50997 0.91245 0.77024 0.93916 0.03560 0.22043 0.09176 1.17439 0.81412 0.75599 0.50997 0.91244 0.77024 0.93916 0.03566 0.22039 0.09174 1.17439 0.81412 0.75599 0.50997 0.91245 0.77024 0.93916 0.03561 0.22045 0.09172 1.17439 0.81414 0.75599 0.52378 0.92904 0.77133 0.91838 0.15566 0.23293 -0.03074 1.17439 0.81414 0.75599 0.52378 0.92904 0.77132 0.91838 0.15565 0.23293 -0.03074 0.51742 0.23453 0.51742 0.23453 0.51927 0.25426 0.51927 0.25426 0.51748 0.22807 0.51748 0.22807 0.51748 0.22807 0.51748 0.22807 0.51915 0.24796 0.51915 0.24796 0.51915 0.24796 0.51915 0.24796 0.51928 0.24622 0.51928 0.24622</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0000 0.1268 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.1268</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.3808 -128.6297 -120.6577</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0009 0.0008 0.0067</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.1753 -10.0737 -2.1016 -0.0009 0.0008 0.0067</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0130 -80.7217 -0.0418 -0.0027 37.8905 -0.0305 0.0036 10.5716 0.0125 -0.0200</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6730.3309 -2054.8949 -583.4924 0.0703 0.2025 0.1121 -0.0063 0.1284 0.0824 -1620.3406 -1214.9810 -504.2110 0.1178 -0.0044 0.0275</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.000031"
                                 y3="1.504635"
                                 z3="0.000271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.734502"
                                 y3="-1.031662"
                                 z3="0.000184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.734368"
                                 y3="-1.031718"
                                 z3="0.000121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.299145"
                                 y3="0.255034"
                                 z3="0.00028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.29911"
                                 y3="0.254934"
                                 z3="0.000161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.731823"
                                 y3="0.645559"
                                 z3="0.000283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.731818"
                                 y3="0.645348"
                                 z3="0.000064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.442726"
                                 y3="-2.288912"
                                 z3="0.000181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.442495"
                                 y3="-2.289023"
                                 z3="0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.723322"
                                 y3="-3.478122"
                                 z3="0.000098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.722999"
                                 y3="-3.478177"
                                 z3="0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.432314"
                                 y3="0.829411"
                                 z3="1.223502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.432709"
                                 y3="0.827227"
                                 z3="-1.223222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.433204"
                                 y3="0.825839"
                                 z3="-1.222959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.43283"
                                 y3="0.827488"
                                 z3="1.223241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.800126"
                                 y3="1.183273"
                                 z3="1.223277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.800551"
                                 y3="1.18097"
                                 z3="-1.223128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.801019"
                                 y3="1.179685"
                                 z3="-1.222779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.800672"
                                 y3="1.181233"
                                 z3="1.222932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.48818"
                                 y3="1.359933"
                                 z3="0.000238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.488234"
                                 y3="1.359499"
                                 z3="-0.000151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.538071"
                                 y3="-2.288735"
                                 z3="0.000258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.53784"
                                 y3="-2.288931"
                                 z3="-0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.251596"
                                 y3="-4.438464"
                                 z3="0.000101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.251199"
                                 y3="-4.43856"
                                 z3="-0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.897024"
                                 y3="0.691366"
                                 z3="2.169466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.897692"
                                 y3="0.687769"
                                 z3="-2.169133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.898581"
                                 y3="0.685078"
                                 z3="-2.168899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.897911"
                                 y3="0.688227"
                                 z3="2.169237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.326783"
                                 y3="1.321073"
                                 z3="2.174296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.327512"
                                 y3="1.317244"
                                 z3="-2.174197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.328359"
                                 y3="1.314722"
                                 z3="-2.173816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.32773"
                                 y3="1.31771"
                                 z3="2.173919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.548602"
                                 y3="1.636434"
                                 z3="0.000221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.548678"
                                 y3="1.635915"
                                 z3="-0.000233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" 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 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C20H14S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.2789999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H14S/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)20(21-19)16-11-5-2-6-12-16/h1-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,18,17,19,10,11,12,14,13,15,8,9,6,7,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5;s2;s3;s8;s9s10;s6;s7;s6;s7;s12;s13;s14;s15;s16s18;s17s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.640519 0.000000 2.640519 1.468870 0.000000 1.802598 1.405136 2.406430 0.000000 1.802598 2.406430 1.405136 2.598255 0.000000 2.863745 2.608134 3.850680 1.484949 4.049815 0.000000 2.863746 3.850680 2.608133 4.049816 1.484950 5.463641 0.000000 4.058638 1.443003 2.514016 2.547994 3.740163 3.205135 5.102617 0.000000 4.058638 2.514015 1.443003 3.740162 2.547995 5.102617 3.205134 2.885221 0.000000 5.034988 2.446485 2.847762 3.777304 4.245696 4.586809 5.379683 1.389879 2.470773 0.000000 5.034988 2.847761 2.446485 4.245696 3.777304 5.379683 4.586809 2.470773 1.389879 1.446320 0.000000 3.705835 3.498326 4.724585 2.525191 4.920666 1.421532 6.287066 3.896012 5.914834 5.233564 6.108916 0.000000 3.706629 4.724175 3.497611 4.920854 2.525159 6.287401 1.421533 5.914127 3.894652 6.107792 5.232145 7.288004 0.000000 3.707311 3.497053 4.723886 2.525141 4.921052 1.421533 6.287755 3.893551 5.913587 5.231004 6.106901 2.446463 6.865913 0.000000 3.706520 4.724295 3.497766 4.920866 2.525174 6.287421 1.421533 5.914293 3.894908 6.108023 5.232420 6.865144 2.446463 7.288780 0.000000 4.963922 4.788653 6.085468 3.822855 6.289555 2.462261 7.649562 4.982385 7.247309 6.312298 7.330102 1.412844 8.596028 2.824943 8.240639 0.000000 4.964520 6.085149 4.788127 6.289704 3.822835 7.649840 2.462264 7.246728 4.981316 7.329160 6.311114 8.595909 1.412843 8.241410 2.824948 9.907467 0.000000 4.965030 4.787719 6.084924 3.822823 6.289859 2.462265 7.650131 4.980454 7.246287 6.310167 7.328416 2.824950 8.241268 1.412843 8.596704 2.446060 9.601570 0.000000 4.964438 6.085242 4.788241 6.289713 3.822844 7.649856 2.462262 7.246864 4.981517 7.329353 6.311343 8.240500 2.824945 8.596825 1.412844 9.600798 2.446060 9.908278 0.000000 5.490118 5.321389 6.666341 4.332299 6.876651 2.847427 8.251000 5.447914 7.832569 6.790482 7.873122 2.450391 9.020138 2.450386 9.020180 1.414374 10.362753 1.414373 10.362789 0.000000 5.490122 6.666340 5.321387 6.876653 4.332300 8.251002 2.847427 7.832567 5.447909 7.873118 6.790477 9.019672 2.450388 9.020649 2.450390 10.362344 1.414373 10.363198 1.414373 10.976414 0.000000 4.564167 2.198430 3.505560 2.829434 4.603717 2.940684 6.031631 1.095345 3.980567 2.169783 3.471217 3.466818 6.845169 3.463826 6.845304 4.320591 8.209196 4.318181 8.209310 4.692112 8.816529 0.000000 4.564168 3.505560 2.198430 4.603718 2.829435 6.031632 2.940684 3.980567 1.095345 3.471218 2.169783 6.845713 3.465179 6.844761 3.465463 8.209653 4.319268 8.208856 4.319496 8.816531 4.692106 5.075912 0.000000 6.073467 3.445822 3.943345 4.693739 5.341731 5.295126 6.458540 2.158033 3.446480 1.096053 2.195717 5.831187 7.153092 5.828222 7.153333 6.759597 8.348821 6.757029 8.349027 7.181229 8.890539 2.505265 4.356641 0.000000 6.073467 3.943344 3.445822 5.341730 4.693739 6.458539 5.295126 3.446480 2.158033 2.195717 1.096053 7.154291 5.829550 7.152135 5.829855 8.349854 6.758176 8.348000 6.758440 8.890543 7.181222 4.356641 2.505265 2.502795 0.000000 3.709412 3.514415 4.567503 2.729280 4.743827 2.175947 6.032602 3.962680 5.693907 5.178394 5.932635 1.095646 7.182917 3.437167 6.401634 2.181523 8.426272 3.920585 7.771127 3.444797 8.687127 3.703419 6.567082 5.807644 6.944831 0.000000 3.710799 4.566751 3.513156 4.744160 2.729221 6.033207 2.175943 5.692607 3.960324 5.930594 5.175868 7.183245 1.095646 6.402699 3.437164 8.426765 2.181524 7.772240 3.920580 8.687970 3.444795 6.566076 3.700717 6.942653 5.804750 7.238935 0.000000 3.711997 3.512173 4.566219 2.729188 4.744518 2.175941 6.033852 3.958414 5.691615 5.173832 5.928974 3.437163 6.403104 1.095646 7.184264 3.920578 7.772839 2.181525 8.427881 3.444795 8.688899 3.698483 6.565323 5.802397 6.940912 4.338370 5.796273 0.000000 3.710612 4.566972 3.513431 4.744187 2.729248 6.033248 2.175945 5.692915 3.960770 5.931016 5.176358 6.402038 3.437165 7.183936 1.095646 7.771723 3.920583 8.427385 2.181524 8.688053 3.444796 6.566329 3.701186 6.943091 5.805291 5.794935 4.338370 7.240079 0.000000 5.756303 5.599212 6.855671 4.699431 7.054500 3.452024 8.374064 5.731026 7.973916 6.996518 8.022478 2.175949 9.408279 3.920745 8.824905 1.095807 10.682931 3.440427 10.173003 2.180387 11.031514 5.053125 8.922559 7.382854 9.009495 2.510037 9.322470 5.016373 8.249007 0.000000 5.757212 6.855167 5.598415 7.054731 4.699400 8.374509 3.452026 7.972980 5.729380 8.020953 6.994628 9.408342 2.175949 8.825899 3.920749 10.683157 1.095807 10.174049 3.440428 11.032189 2.180389 8.921813 5.051122 9.007798 7.380552 9.322131 2.510038 8.250350 5.016378 11.507538 0.000000 5.757991 5.597796 6.854812 4.699383 7.054975 3.452027 8.374979 5.728052 7.972268 6.993112 8.019748 3.920751 8.825961 2.175948 9.409348 3.440429 10.174307 1.095807 10.684240 2.180389 11.032929 5.049475 8.921257 7.378690 9.006448 5.016379 8.249910 2.510040 9.323418 4.348117 10.655872 0.000000 5.757089 6.855314 5.598588 7.054748 4.699414 8.374537 3.452025 7.973201 5.729690 8.021267 6.994994 8.824970 3.920746 9.409287 2.175949 10.173262 3.440428 10.684015 1.095807 11.032252 2.180388 8.922000 5.051469 9.008138 7.380981 8.248570 5.016375 9.323759 2.510038 10.654514 4.348117 11.508912 0.000000 6.549959 6.397069 7.756332 5.428173 7.968383 3.943303 9.333191 6.440365 8.903193 7.751940 8.890187 3.443684 10.088518 3.443681 10.088565 2.181374 11.423979 2.181375 11.424021 1.095877 12.040021 5.611712 9.898077 8.059942 9.886478 4.351184 9.738508 4.351185 9.738600 2.513742 12.077751 2.513747 12.077823 0.000000 6.549963 7.756331 6.397067 7.968385 5.428174 9.333193 3.943303 8.903190 6.440360 8.890182 7.751933 10.088021 3.443682 10.089066 3.443683 11.423538 2.181374 11.424464 2.181374 12.040022 1.095877 9.898075 5.611705 9.886473 8.059933 9.737610 4.351185 9.739502 4.351185 12.077015 2.513746 12.078561 2.513743 13.097280 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5540802 0.1618631 0.1376649</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= 231 231 231 231 232 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 12561 NPrTT= 64028 LenC2= 10825 LenP2D= 34449.</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= 246 RedAO= T EigKep= 5.55D-04 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 232 232 232 234 234 MxSgAt= 35 MxSgA2= 35.</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">-1167.02611732632</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.17559562468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.149478298356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.35546681340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.179871188724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.31908740456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.036379408839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.42622450992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107137105359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.42997083331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003746323393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.43052715763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000556324314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.43057308200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045924375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.43038590164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000187180361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.43038548367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000417972</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.43038656545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001081780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.43038665174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.43038667939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.43038668067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.43038668086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.43038668088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.43038668087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-1167.43038668</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.163433131329e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.899976327843e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.985207952545e+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=469255379.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203120 IEndB=      203120 NGot=   939524096 MDV=   477803206</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   477803206 LenY=   477742249</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=  30381 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">1.14829947e-06 4.98992545e-02 -1.71230925e-05</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">16 6 6 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">0.000001811 0.050980903 -0.000003584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005661797 -0.023437721 -0.000001955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005663483 -0.023436317 0.000003278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012654642 -0.005496971 0.000002759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012654428 -0.005498690 0.000000870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000187681 -0.002399028 -0.000000646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000187512 -0.002398666 0.000000361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013447551 0.024898539 -0.000002288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013448872 0.024897872 -0.000004259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014635688 -0.020270334 -0.000001397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014637426 -0.020269449 0.000006529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000899231 -0.000473540 0.005726029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000897671 -0.000482284 -0.005725282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000895914 -0.000488815 -0.005724810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000898347 -0.000480136 0.005724711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005535685 0.001599751 0.009598953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005538027 0.001589947 -0.009599719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005540340 0.001584736 -0.009599805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005538718 0.001593539 0.009599323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009725783 0.003060388 0.000000254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009725240 0.003059420 -0.000001141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004818529 -0.002054070 0.000001294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004818850 -0.002054554 -0.000000247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003787507 -0.003570489 0.000001528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003787320 -0.003570802 -0.000000396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002792166 -0.000757194 0.002977327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002791856 -0.000759198 -0.002976942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002791138 -0.000760600 -0.002977108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002791559 -0.000758139 0.002977690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002432399 0.000745769 0.004069710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002433016 0.000742046 -0.004070213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002433750 0.000740052 -0.004069581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002433278 0.000743496 0.004069322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004923613 0.001590348 -0.000000126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004924479 0.001590191 -0.000000440</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.050980903</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008823180</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">-1167.44347294314</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.44356231417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089371023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.44355179355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010520614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.44356775648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015962924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.44331265855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000255097932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.44331279817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000139622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.44331280635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.44331317439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000368042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.44331318970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.44331319007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.44331319008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.44331319005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.44331319006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-1167.44331319</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.162222248208e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.846917707445e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.959412603470e+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=469255379.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203120 IEndB=      203120 NGot=   939524096 MDV=   477803206</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   477803206 LenY=   477742249</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=  30381 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="246">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="246">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="246">-88.120082 -9.933257 -9.933243 -9.926789 -9.926778 -9.915868 -9.915692 -9.912760 -9.912756 -9.911833 -9.911833 -9.911783 -9.911774 -9.911484 -9.911482 -9.911475 -9.911474 -9.903606 -9.903593 -9.902455 -9.902236 -7.721349 -5.742974 -5.738034 -5.733841 -0.816794 -0.784379 -0.777988 -0.749411 -0.716347 -0.685433 -0.678986 -0.678968 -0.674528 -0.664476 -0.622844 -0.568125 -0.553092 -0.549610 -0.549373 -0.546358 -0.508016 -0.502860 -0.472169 -0.462387 -0.434541 -0.424202 -0.410074 -0.408586 -0.407362 -0.406598 -0.397218 -0.381660 -0.377450 -0.377242 -0.371264 -0.370738 -0.345945 -0.332355 -0.328329 -0.318788 -0.313293 -0.308501 -0.307759 -0.307704 -0.306627 -0.289597 -0.286178 -0.245215 -0.232515 -0.232060 -0.231103 -0.225863 -0.220099 -0.170905 -0.080266 -0.055300 -0.046907 -0.043430 -0.042544 -0.004730 -0.001916 0.007306 0.062921 0.091507 0.094479 0.097100 0.109753 0.111920 0.116266 0.125478 0.127851 0.136122 0.136918 0.138201 0.140638 0.140644 0.150324 0.150836 0.154929 0.158018 0.185412 0.196130 0.198817 0.205533 0.211826 0.212207 0.220496 0.221589 0.234082 0.242885 0.250704 0.252741 0.253314 0.264007 0.276584 0.281333 0.286110 0.289450 0.292493 0.303811 0.316511 0.317304 0.323306 0.326562 0.341111 0.341569 0.342987 0.346404 0.352096 0.353042 0.356832 0.362514 0.363507 0.367350 0.368532 0.368653 0.381421 0.393136 0.399068 0.405555 0.407530 0.408247 0.411981 0.414441 0.420350 0.423378 0.432916 0.434939 0.441500 0.444927 0.459294 0.461491 0.467677 0.476434 0.481486 0.489354 0.496202 0.500550 0.503557 0.521939 0.529290 0.532768 0.537419 0.566463 0.575960 0.596530 0.605580 0.605983 0.609116 0.614903 0.618347 0.630750 0.638007 0.642134 0.661904 0.674404 0.677553 0.683194 0.691192 0.713467 0.726873 0.733629 0.733765 0.790219 0.823691 0.860525 0.864732 0.894863 0.909312 0.911055 0.920445 0.927814 0.933554 0.937882 0.962976 0.970335 0.985678 1.001853 1.028129 1.040895 1.046065 1.100852 1.105413 1.123368 1.150801 1.154172 1.154885 1.169240 1.208636 1.209184 1.234923 1.239319 1.256652 1.304055 1.305947 1.310226 1.317434 1.461221 1.492444 1.522223 5.099890 5.119914 5.291372 7.508136 22.258460 22.397196 22.421676 22.519047 22.546389 22.548506 22.553138 22.572512 22.577178 22.628278 22.645244 22.661265 22.672689 22.678400 22.705735 22.745444 22.745505 22.770783 22.775094 22.790223 191.779672</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="246">121.095789 15.952404 15.953909 15.954007 15.955225 15.953771 15.952488 15.955945 15.956295 15.953987 15.954069 15.955913 15.956904 15.955632 15.955885 15.955099 15.955270 15.953348 15.955316 15.956474 15.956130 18.392533 17.454514 17.461133 17.469566 1.617756 1.488825 1.499480 1.643278 1.582006 1.639969 1.609735 1.610026 1.648248 1.961266 1.682234 1.611724 1.623454 1.450404 1.453727 1.557896 1.460921 1.313244 1.033551 1.127023 1.309108 1.476932 1.324149 1.466487 1.359364 1.418307 1.290180 1.214018 1.185556 1.186543 1.390792 1.331587 1.077442 1.133725 1.105547 1.395760 1.399423 1.486644 1.345348 1.713680 1.312407 1.560970 1.314898 1.157131 1.213980 1.140377 1.137118 1.268760 1.477175 1.331342 1.607883 1.508609 1.555257 1.361570 1.375260 1.576549 1.534002 1.863012 2.136110 1.237952 1.592921 1.360391 1.450168 1.664519 1.496582 1.107719 1.166787 1.148979 1.105019 1.145824 1.200931 1.169799 1.432120 1.216025 1.319339 1.348792 1.078796 1.094338 1.338920 0.827576 1.373642 0.850670 1.251514 1.503571 1.234402 1.372595 1.166437 1.271061 1.171406 1.196524 1.276980 1.351403 1.419299 1.430171 1.251767 1.973144 1.315641 1.449685 1.359406 1.276424 1.992752 1.798847 1.133709 1.794176 1.972896 2.092231 1.886546 1.857903 1.469787 1.544585 1.659100 1.524554 1.481155 1.687411 1.496421 1.689396 2.075469 1.850790 2.224535 2.294554 2.128350 2.370724 2.127969 1.450581 2.213088 1.568171 1.954966 2.191296 2.438793 2.261337 1.533531 2.238264 1.789746 1.504614 1.807238 2.286188 2.050408 2.543320 1.664575 1.930392 2.179895 1.999413 2.060827 2.328527 3.028636 2.485804 3.263705 2.557764 2.097002 2.379330 2.013744 1.987493 2.326016 2.534102 2.314313 2.118328 2.834003 2.654406 3.051949 2.353764 2.575688 2.471331 2.578451 2.861569 2.983535 2.898502 2.961328 2.730813 2.980755 2.921670 2.952689 2.936601 3.045285 2.942415 3.062440 3.090634 2.861347 2.684345 2.654269 2.912411 2.531391 2.661778 2.531716 2.809470 3.113081 3.311833 2.804347 2.744695 2.888920 3.141304 2.657839 2.664533 2.706642 2.901569 2.923313 2.930788 13.836651 13.891039 13.861502 29.831912 57.411403 57.406173 57.406541 57.409889 57.406585 57.406237 57.412379 57.395179 57.407484 57.402511 57.398295 57.394923 57.395991 57.397904 57.404956 57.395353 57.400933 57.381505 57.382023 57.379473 495.372656</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.162222248208D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1481.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="246">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="246">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="246">0.74108 1.22727 0.97893 1.00598 1.08997 0.88852 1.79063 1.79931 1.80475 0.21160 0.21003 0.20997 0.60409 0.71945 0.77809 0.31502 0.55061 0.82066 1.17434 0.81380 0.75287 0.39614 0.90299 0.91140 0.79856 -0.16606 -0.20985 0.20272 1.17434 0.81380 0.75287 0.39614 0.90299 0.91140 0.79856 -0.16606 -0.20985 0.20272 1.17433 0.81378 0.72153 0.80489 0.87495 0.86006 0.85440 -0.02906 0.06444 0.36326 1.17433 0.81378 0.72153 0.80489 0.87496 0.86005 0.85440 -0.02906 0.06445 0.36326 1.17435 0.81387 0.74958 0.45287 0.88132 0.79524 0.92130 -0.16431 0.20525 -0.19645 1.17435 0.81387 0.74958 0.45287 0.88132 0.79523 0.92130 -0.16432 0.20527 -0.19645 1.17437 0.81399 0.75088 0.56597 0.94344 0.90695 0.76303 0.17596 0.06708 0.24149 1.17437 0.81399 0.75088 0.56597 0.94344 0.90695 0.76303 0.17596 0.06708 0.24149 1.17441 0.81415 0.75409 0.52748 0.90798 0.93592 0.75893 0.00087 0.10626 0.25724 1.17441 0.81415 0.75409 0.52748 0.90797 0.93592 0.75893 0.00086 0.10627 0.25724 1.17442 0.81397 0.75489 0.55614 0.91076 0.75960 0.92967 0.06661 0.22986 0.17896 1.17442 0.81397 0.75489 0.55613 0.91076 0.75960 0.92966 0.06657 0.22992 0.17896 1.17442 0.81397 0.75489 0.55612 0.91074 0.75962 0.92966 0.06653 0.22996 0.17898 1.17442 0.81397 0.75489 0.55613 0.91076 0.75960 0.92967 0.06655 0.22992 0.17898 1.17442 0.81415 0.75568 0.52137 0.90802 0.76278 0.93267 0.03232 0.23119 0.08912 1.17442 0.81415 0.75568 0.52137 0.90803 0.76277 0.93267 0.03236 0.23113 0.08914 1.17442 0.81415 0.75568 0.52137 0.90804 0.76277 0.93267 0.03244 0.23106 0.08914 1.17442 0.81415 0.75568 0.52137 0.90804 0.76277 0.93267 0.03238 0.23114 0.08911 1.17443 0.81416 0.75603 0.53664 0.92784 0.76079 0.91039 0.14909 0.23793 -0.02896 1.17443 0.81416 0.75603 0.53664 0.92785 0.76078 0.91039 0.14909 0.23793 -0.02896 0.51402 0.23966 0.51402 0.23966 0.51585 0.26103 0.51585 0.26103 0.51451 0.23591 0.51451 0.23591 0.51451 0.23591 0.51451 0.23591 0.51568 0.25512 0.51568 0.25512 0.51568 0.25512 0.51568 0.25512 0.51569 0.25374 0.51569 0.25374</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">S C C 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="35">0.254049 0.423077 0.423077 -0.502578 -0.502578 0.366967 0.366967 -0.403162 -0.403162 -0.237326 -0.237325 -0.374882 -0.374893 -0.374904 -0.374892 -0.221720 -0.221722 -0.221723 -0.221722 -0.238348 -0.238348 0.246326 0.246326 0.223124 0.223124 0.249580 0.249582 0.249584 0.249581 0.229194 0.229195 0.229196 0.229195 0.230571 0.230571</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">-7.74391292e-07 -3.69002650e-02 -5.50774355e-05</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0000 -0.0938 -0.0001</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0938</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.3890 -129.2578 -121.2559</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0010 0.0023 0.0142</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.9119 -10.9569 -2.9550 -0.0010 0.0023 0.0142</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0125 -90.3102 -0.0488 -0.0028 33.3971 -0.0449 0.0037 8.1026 0.0117 -0.0499</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7018.8121 -2018.1735 -592.0524 0.0703 0.2597 0.1252 -0.1967 0.0974 -0.1234 -1716.4754 -1277.0314 -501.5146 0.1726 -0.0936 0.0304</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1167.4433132</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.563E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.411E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.3431457,-8.1461969,-2.1969488,-0.0007355,0.0017378,0.0105609</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H14S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0000008 -0.0369003 -0.0000551</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.00003052"
                        y3="1.50463536"
                        z3="0.00027089">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000005 0.000315841 0.000006351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000115583 0.000491278 -0.000009533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000115547 0.000491288 -0.000001466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000390997 -0.000558352 0.000002941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000390959 -0.000558407 0.000000632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000258608 0.000054016 0.000001617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000258572 0.000054020 0.000000361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000080911 -0.000351231 0.000000400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000080928 -0.000351227 0.000000098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000206156 0.000120343 -0.000000055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000206159 0.000120338 0.000000121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000013382 0.000031003 0.000051396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000015067 0.000022563 -0.000052327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000016325 0.000015920 -0.000052850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000014636 0.000024387 0.000051934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000024160 -0.000019193 -0.000018603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000023967 -0.000019802 0.000018637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000023804 -0.000020218 0.000018599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000024007 -0.000019623 -0.000018573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000031659 0.000030404 -0.000000265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000031654 0.000030417 0.000000054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004491 0.000018288 0.000000202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004499 0.000018285 0.000000048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000028531 0.000044901 0.000000019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000028534 0.000044897 0.000000003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000027005 -0.000002035 -0.000021759</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000026705 -0.000001543 0.000021894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000026463 -0.000001175 0.000021996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000026764 -0.000001677 -0.000021871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001368 0.000003988 -0.000011069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001443 0.000004168 0.000011046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001535 0.000004297 0.000010983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001457 0.000004108 -0.000011005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000030612 -0.000020134 0.000000031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000030619 -0.000020133 0.000000015</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.73450192"
                        y3="-1.03166206"
                        z3="0.00018385"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.73436823"
                        y3="-1.03171832"
                        z3="0.00012056"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.29914499"
                        y3="0.25503395"
                        z3="0.00027964"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.29911"
                        y3="0.25493432"
                        z3="0.00016107"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.73182252"
                        y3="0.64555908"
                        z3="0.00028294"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.73181812"
                        y3="0.64534797"
                        z3="0.00006375"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.44272615"
                        y3="-2.28891156"
                        z3="0.00018118"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.44249516"
                        y3="-2.28902268"
                        z3="0.00003268"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.72332173"
                        y3="-3.47812165"
                        z3="0.00009816"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.7229987"
                        y3="-3.47817718"
                        z3="0.00001659"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.43231376"
                        y3="0.82941064"
                        z3="1.22350208"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.43270863"
                        y3="0.82722662"
                        z3="-1.22322206"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.43320403"
                        y3="0.82583861"
                        z3="-1.22295853"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.43282955"
                        y3="0.82748822"
                        z3="1.22324121"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.80012592"
                        y3="1.18327308"
                        z3="1.22327739"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.80055088"
                        y3="1.1809695"
                        z3="-1.22312762"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.8010191"
                        y3="1.17968508"
                        z3="-1.22277948"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.80067197"
                        y3="1.18123301"
                        z3="1.22293193"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.48818031"
                        y3="1.35993258"
                        z3="0.00023793"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.48823376"
                        y3="1.35949886"
                        z3="-0.00015114"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.53807134"
                        y3="-2.28873492"
                        z3="0.00025755"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.53784038"
                        y3="-2.28893125"
                        z3="-0.00001545"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.25159606"
                        y3="-4.43846401"
                        z3="0.00010134"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.25119912"
                        y3="-4.43856021"
                        z3="-0.00004738"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.89702362"
                        y3="0.69136589"
                        z3="2.16946601"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.89769196"
                        y3="0.6877686"
                        z3="-2.16913326"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.89858076"
                        y3="0.68507847"
                        z3="-2.16889913"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.89791072"
                        y3="0.68822732"
                        z3="2.16923676"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.32678327"
                        y3="1.32107281"
                        z3="2.17429603"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.32751231"
                        y3="1.31724404"
                        z3="-2.17419748"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.32835946"
                        y3="1.31472158"
                        z3="-2.17381581"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.32773012"
                        y3="1.31770959"
                        z3="2.17391924"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.54860207"
                        y3="1.6364341"
                        z3="0.00022054"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.54867789"
                        y3="1.63591455"
                        z3="-0.00023299"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" 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 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.2789999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H14S/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)20(21-19)16-11-5-2-6-12-16/h1-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,18,17,19,10,11,12,14,13,15,8,9,6,7,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5;s2;s3;s8;s9s10;s6;s7;s6;s7;s12;s13;s14;s15;s16s18;s17s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000282476</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H14S)]</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">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.00003"
                        y3="1.50464"
                        z3="0.00027"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.7345"
                        y3="-1.03166"
                        z3="0.00018"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.73437"
                        y3="-1.03172"
                        z3="0.00012"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.29915"
                        y3="0.25503"
                        z3="0.00028"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.29911"
                        y3="0.25493"
                        z3="0.00016"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.73182"
                        y3="0.64556"
                        z3="0.00028"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.73182"
                        y3="0.64535"
                        z3="0.00006"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.44273"
                        y3="-2.28891"
                        z3="0.00018"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.4425"
                        y3="-2.28902"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.72332"
                        y3="-3.47812"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.7230"
                        y3="-3.47818"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.43231"
                        y3="0.82941"
                        z3="1.2235"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.43271"
                        y3="0.82723"
                        z3="-1.22322"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.4332"
                        y3="0.82584"
                        z3="-1.22296"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.43283"
                        y3="0.82749"
                        z3="1.22324"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.80013"
                        y3="1.18327"
                        z3="1.22328"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.80055"
                        y3="1.18097"
                        z3="-1.22313"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.80102"
                        y3="1.17969"
                        z3="-1.22278"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.80067"
                        y3="1.18123"
                        z3="1.22293"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.48818"
                        y3="1.35993"
                        z3="0.00024"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.48823"
                        y3="1.3595"
                        z3="-0.00015"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.53807"
                        y3="-2.28873"
                        z3="0.00026"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.53784"
                        y3="-2.28893"
                        z3="-0.00002"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.2516"
                        y3="-4.43846"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.2512"
                        y3="-4.43856"
                        z3="-0.00005"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.89702"
                        y3="0.69137"
                        z3="2.16947"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.89769"
                        y3="0.68777"
                        z3="-2.16913"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.89858"
                        y3="0.68508"
                        z3="-2.1689"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.89791"
                        y3="0.68823"
                        z3="2.16924"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.32678"
                        y3="1.32107"
                        z3="2.1743"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.32751"
                        y3="1.31724"
                        z3="-2.1742"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.32836"
                        y3="1.31472"
                        z3="-2.17382"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.32773"
                        y3="1.31771"
                        z3="2.17392"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.5486"
                        y3="1.63643"
                        z3="0.00022"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.54868"
                        y3="1.63592"
                        z3="-0.00023"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" 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 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <formula concise="C20H14S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.2789999999998</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/C20H14S/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)20(21-19)16-11-5-2-6-12-16/h1-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,18,17,19,10,11,12,14,13,15,8,9,6,7,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5;s2;s3;s8;s9s10;s6;s7;s6;s7;s12;s13;s14;s15;s16s18;s17s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-534.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=000282476-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000282476</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">32 12 12 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="35">31.9720718 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 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="35">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="35">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">0.000558 0.000141 0.019702 0.006026</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.705486e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1557.8395553712</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">572</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">75</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">75</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="0.000031"
                                 y3="1.504635"
                                 z3="0.000271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.734502"
                                 y3="-1.031662"
                                 z3="0.000184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.734368"
                                 y3="-1.031718"
                                 z3="0.000121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.299145"
                                 y3="0.255034"
                                 z3="0.00028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.29911"
                                 y3="0.254934"
                                 z3="0.000161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.731823"
                                 y3="0.645559"
                                 z3="0.000283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.731818"
                                 y3="0.645348"
                                 z3="0.000064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.442726"
                                 y3="-2.288912"
                                 z3="0.000181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.442495"
                                 y3="-2.289023"
                                 z3="0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.723322"
                                 y3="-3.478122"
                                 z3="0.000098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.722999"
                                 y3="-3.478177"
                                 z3="0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.432314"
                                 y3="0.829411"
                                 z3="1.223502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.432709"
                                 y3="0.827227"
                                 z3="-1.223222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.433204"
                                 y3="0.825839"
                                 z3="-1.222959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.43283"
                                 y3="0.827488"
                                 z3="1.223241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.800126"
                                 y3="1.183273"
                                 z3="1.223277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.800551"
                                 y3="1.18097"
                                 z3="-1.223128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.801019"
                                 y3="1.179685"
                                 z3="-1.222779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.800672"
                                 y3="1.181233"
                                 z3="1.222932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.48818"
                                 y3="1.359933"
                                 z3="0.000238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.488234"
                                 y3="1.359499"
                                 z3="-0.000151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.538071"
                                 y3="-2.288735"
                                 z3="0.000258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.53784"
                                 y3="-2.288931"
                                 z3="-0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.251596"
                                 y3="-4.438464"
                                 z3="0.000101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.251199"
                                 y3="-4.43856"
                                 z3="-0.000047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.897024"
                                 y3="0.691366"
                                 z3="2.169466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.897692"
                                 y3="0.687769"
                                 z3="-2.169133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.898581"
                                 y3="0.685078"
                                 z3="-2.168899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.897911"
                                 y3="0.688227"
                                 z3="2.169237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.326783"
                                 y3="1.321073"
                                 z3="2.174296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.327512"
                                 y3="1.317244"
                                 z3="-2.174197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.328359"
                                 y3="1.314722"
                                 z3="-2.173816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.32773"
                                 y3="1.31771"
                                 z3="2.173919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.548602"
                                 y3="1.636434"
                                 z3="0.000221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.548678"
                                 y3="1.635915"
                                 z3="-0.000233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" 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 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C20H14S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.2789999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H14S/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)20(21-19)16-11-5-2-6-12-16/h1-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,18,17,19,10,11,12,14,13,15,8,9,6,7,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5;s2;s3;s8;s9s10;s6;s7;s6;s7;s12;s13;s14;s15;s16s18;s17s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.640519 0.000000 2.640518 1.468870 0.000000 1.802598 1.405136 2.406430 0.000000 1.802598 2.406430 1.405136 2.598255 0.000000 2.863745 2.608134 3.850680 1.484950 4.049816 0.000000 2.863745 3.850680 2.608133 4.049816 1.484950 5.463641 0.000000 4.058639 1.443003 2.514016 2.547995 3.740163 3.205135 5.102617 0.000000 4.058638 2.514015 1.443004 3.740163 2.547995 5.102617 3.205134 2.885221 0.000000 5.034988 2.446486 2.847763 3.777304 4.245696 4.586809 5.379684 1.389879 2.470773 0.000000 5.034987 2.847761 2.446485 4.245696 3.777303 5.379683 4.586808 2.470772 1.389878 1.446321 0.000000 3.705835 3.498327 4.724585 2.525191 4.920667 1.421532 6.287066 3.896012 5.914835 5.233564 6.108916 0.000000 3.706629 4.724176 3.497612 4.920854 2.525159 6.287402 1.421533 5.914127 3.894653 6.107793 5.232145 7.288004 0.000000 3.707311 3.497053 4.723886 2.525142 4.921052 1.421533 6.287755 3.893552 5.913587 5.231005 6.106902 2.446464 6.865913 0.000000 3.706520 4.724295 3.497766 4.920866 2.525174 6.287422 1.421533 5.914294 3.894908 6.108024 5.232419 6.865144 2.446463 7.288780 0.000000 4.963922 4.788652 6.085468 3.822855 6.289555 2.462261 7.649562 4.982386 7.247309 6.312298 7.330102 1.412844 8.596028 2.824943 8.240640 0.000000 4.964520 6.085149 4.788128 6.289704 3.822835 7.649840 2.462264 7.246728 4.981317 7.329160 6.311114 8.595909 1.412843 8.241410 2.824948 9.907467 0.000000 4.965030 4.787719 6.084924 3.822823 6.289859 2.462264 7.650130 4.980455 7.246287 6.310167 7.328416 2.824949 8.241268 1.412843 8.596704 2.446059 9.601570 0.000000 4.964438 6.085242 4.788241 6.289713 3.822844 7.649856 2.462262 7.246864 4.981517 7.329353 6.311342 8.240500 2.824945 8.596825 1.412844 9.600798 2.446060 9.908278 0.000000 5.490118 5.321389 6.666341 4.332299 6.876651 2.847426 8.251000 5.447914 7.832569 6.790482 7.873122 2.450390 9.020138 2.450386 9.020180 1.414373 10.362752 1.414373 10.362789 0.000000 5.490122 6.666340 5.321387 6.876653 4.332300 8.251003 2.847427 7.832567 5.447909 7.873119 6.790477 9.019673 2.450388 9.020649 2.450390 10.362344 1.414374 10.363198 1.414373 10.976414 0.000000 4.564167 2.198430 3.505560 2.829434 4.603717 2.940684 6.031631 1.095345 3.980566 2.169782 3.471217 3.466819 6.845169 3.463827 6.845304 4.320591 8.209196 4.318181 8.209309 4.692113 8.816529 0.000000 4.564167 3.505560 2.198430 4.603717 2.829435 6.031632 2.940684 3.980566 1.095345 3.471218 2.169782 6.845713 3.465179 6.844761 3.465462 8.209652 4.319268 8.208855 4.319496 8.816530 4.692107 5.075911 0.000000 6.073467 3.445822 3.943345 4.693739 5.341731 5.295126 6.458539 2.158033 3.446480 1.096052 2.195718 5.831188 7.153093 5.828222 7.153333 6.759597 8.348821 6.757029 8.349027 7.181229 8.890539 2.505265 4.356641 0.000000 6.073466 3.943344 3.445822 5.341730 4.693739 6.458539 5.295125 3.446479 2.158032 2.195717 1.096052 7.154291 5.829550 7.152135 5.829855 8.349854 6.758176 8.347999 6.758440 8.890543 7.181222 4.356640 2.505264 2.502795 0.000000 3.709412 3.514415 4.567503 2.729280 4.743827 2.175947 6.032602 3.962681 5.693908 5.178394 5.932636 1.095646 7.182918 3.437167 6.401634 2.181523 8.426272 3.920584 7.771127 3.444796 8.687128 3.703419 6.567082 5.807644 6.944831 0.000000 3.710798 4.566751 3.513157 4.744160 2.729221 6.033207 2.175943 5.692608 3.960324 5.930595 5.175868 7.183245 1.095646 6.402699 3.437164 8.426765 2.181524 7.772240 3.920580 8.687970 3.444795 6.566076 3.700717 6.942653 5.804750 7.238936 0.000000 3.711997 3.512172 4.566219 2.729189 4.744518 2.175941 6.033852 3.958414 5.691615 5.173832 5.928974 3.437163 6.403104 1.095645 7.184265 3.920578 7.772839 2.181525 8.427881 3.444794 8.688900 3.698483 6.565323 5.802396 6.940912 4.338370 5.796274 0.000000 3.710612 4.566972 3.513430 4.744187 2.729249 6.033248 2.175945 5.692916 3.960770 5.931016 5.176358 6.402038 3.437166 7.183937 1.095646 7.771723 3.920583 8.427386 2.181524 8.688053 3.444797 6.566329 3.701186 6.943092 5.805291 5.794936 4.338370 7.240080 0.000000 5.756303 5.599212 6.855670 4.699431 7.054500 3.452024 8.374063 5.731027 7.973916 6.996518 8.022478 2.175949 9.408279 3.920745 8.824905 1.095807 10.682931 3.440427 10.173003 2.180387 11.031513 5.053125 8.922559 7.382854 9.009494 2.510036 9.322470 5.016373 8.249007 0.000000 5.757211 6.855166 5.598415 7.054731 4.699400 8.374509 3.452026 7.972980 5.729380 8.020953 6.994627 9.408342 2.175948 8.825898 3.920748 10.683156 1.095806 10.174048 3.440428 11.032189 2.180388 8.921812 5.051122 9.007797 7.380551 9.322131 2.510038 8.250350 5.016377 11.507537 0.000000 5.757991 5.597796 6.854812 4.699383 7.054975 3.452026 8.374979 5.728052 7.972268 6.993112 8.019748 3.920750 8.825961 2.175948 9.409348 3.440429 10.174307 1.095807 10.684240 2.180389 11.032928 5.049476 8.921256 7.378690 9.006448 5.016379 8.249910 2.510039 9.323418 4.348117 10.655871 0.000000 5.757088 6.855314 5.598588 7.054747 4.699414 8.374537 3.452025 7.973201 5.729691 8.021268 6.994993 8.824970 3.920745 9.409287 2.175949 10.173262 3.440428 10.684014 1.095807 11.032252 2.180387 8.921999 5.051469 9.008138 7.380981 8.248570 5.016374 9.323759 2.510038 10.654514 4.348116 11.508911 0.000000 6.549959 6.397069 7.756332 5.428173 7.968383 3.943303 9.333191 6.440366 8.903193 7.751940 8.890187 3.443683 10.088518 3.443681 10.088566 2.181373 11.423979 2.181375 11.424021 1.095878 12.040021 5.611712 9.898077 8.059942 9.886478 4.351184 9.738508 4.351185 9.738600 2.513742 12.077751 2.513748 12.077823 0.000000 6.549963 7.756331 6.397067 7.968385 5.428174 9.333194 3.943304 8.903191 6.440360 8.890183 7.751933 10.088021 3.443681 10.089066 3.443683 11.423538 2.181375 11.424464 2.181374 12.040021 1.095877 9.898075 5.611705 9.886473 8.059934 9.737610 4.351185 9.739502 4.351185 12.077014 2.513746 12.078561 2.513743 13.097280 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H14S</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="-0.000001"
                                 y3="-1.400222"
                                 z3="0.000302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.734435"
                                 y3="1.136104"
                                 z3="-0.000392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.734435"
                                 y3="1.136102"
                                 z3="-0.000365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.299128"
                                 y3="-0.15057"
                                 z3="-0.000069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.299127"
                                 y3="-0.150572"
                                 z3="-0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.731822"
                                 y3="-0.541039"
                                 z3="0.000086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.731819"
                                 y3="-0.541043"
                                 z3="0.000171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.442609"
                                 y3="2.393381"
                                 z3="-0.000768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.442612"
                                 y3="2.393379"
                                 z3="-0.000691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.723158"
                                 y3="3.582563"
                                 z3="-0.001077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.723163"
                                 y3="3.582561"
                                 z3="-0.001032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.43235"
                                 y3="-0.725248"
                                 z3="-1.223057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.432733"
                                 y3="-0.722564"
                                 z3="1.223496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.433179"
                                 y3="-0.720906"
                                 z3="1.223402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.432794"
                                 y3="-0.723596"
                                 z3="-1.222966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.800176"
                                 y3="-1.079056"
                                 z3="-1.222687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.800562"
                                 y3="-1.076361"
                                 z3="1.22348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.801008"
                                 y3="-1.074698"
                                 z3="1.223368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.800622"
                                 y3="-1.077394"
                                 z3="-1.22258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.488207"
                                 y3="-1.255304"
                                 z3="0.000424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.488207"
                                 y3="-1.255302"
                                 z3="0.000542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.537954"
                                 y3="2.393248"
                                 z3="-0.000818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.537957"
                                 y3="2.393244"
                                 z3="-0.00067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.251394"
                                 y3="4.542926"
                                 z3="-0.001369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.251401"
                                 y3="4.542923"
                                 z3="-0.001283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.897078"
                                 y3="-0.587522"
                                 z3="-2.169078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.897745"
                                 y3="-0.582787"
                                 z3="2.169377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.898528"
                                 y3="-0.579868"
                                 z3="2.169285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.897857"
                                 y3="-0.584611"
                                 z3="-2.168993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.326862"
                                 y3="-1.217135"
                                 z3="-2.17365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.327541"
                                 y3="-1.212356"
                                 z3="2.174579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.32833"
                                 y3="-1.209415"
                                 z3="2.17446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.327651"
                                 y3="-1.214192"
                                 z3="-2.173537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.54864"
                                 y3="-1.531763"
                                 z3="0.000555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.54864"
                                 y3="-1.53176"
                                 z3="0.000685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" 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 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C20H14S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">272.2789999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H14S/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)20(21-19)16-11-5-2-6-12-16/h1-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,18,17,19,10,11,12,14,13,15,8,9,6,7,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5;s2;s3;s8;s9s10;s6;s7;s6;s7;s12;s13;s14;s15;s16s18;s17s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5540802 0.1618631 0.1376649</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= 12561 NPrTT= 64028 LenC2= 10825 LenP2D= 34449.</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= 246 RedAO= T EigKep= 5.55D-04 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 232 232 232 234 234 MxSgAt= 35 MxSgA2= 35.</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">-1167.05716106562</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.19643991152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.139278845907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.34342793583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146988024307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1166.46089697885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.882530956976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.34725179435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.886354815497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.44290702594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095655231584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.44327371298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000366687048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.44351278530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000239072319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.44356644122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053655917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.44331266664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000253774577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.44331300777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000341126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.44331294713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000060641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.44331317995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000232824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.44331319043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.44331319092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.44331319123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.44331319131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1167.44331319130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-1167.44331319</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.162222252482e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.846917736615e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.959412615571e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=469255783.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203524 IEndB=      203524 NGot=   939524096 MDV=   477802802</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   477802802 LenY=   477741845</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=  30381 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="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 939523496 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=469062798.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 8.57D+02 1.94D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 2.57D+02 4.79D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 9.69D-01 1.33D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.32D-03 4.49D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">89 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 3.36D-07 6.51D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 2.48D-11 5.13D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 2.64D-15 4.83D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 529 with 108 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 238.59 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">340.160 0.000 207.288 -0.009 0.050 168.319</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">626.987 0.000 432.794 -0.032 0.154 351.090</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">PT3074.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-24T19:55:01.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="75">-88.12008 -9.93326 -9.93324 -9.92679 -9.92678 -9.91587 -9.91569 -9.91276 -9.91276 -9.91183 -9.91183 -9.91178 -9.91177 -9.91148 -9.91148 -9.91148 -9.91147 -9.90361 -9.90359 -9.90246 -9.90224 -7.72135 -5.74297 -5.73803 -5.73384 -0.81679 -0.78438 -0.77799 -0.74941 -0.71635 -0.68543 -0.67899 -0.67897 -0.67453 -0.66448 -0.62284 -0.56812 -0.55309 -0.54961 -0.54937 -0.54636 -0.50802 -0.50286 -0.47217 -0.46239 -0.43454 -0.42420 -0.41007 -0.40859 -0.40736 -0.40660 -0.39722 -0.38166 -0.37745 -0.37724 -0.37126 -0.37074 -0.34594 -0.33235 -0.32833 -0.31879 -0.31329 -0.30850 -0.30776 -0.30770 -0.30663 -0.28960 -0.28618 -0.24522 -0.23252 -0.23206 -0.23110 -0.22586 -0.22010 -0.17091</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.08027 -0.05530 -0.04691 -0.04343 -0.04254 -0.00473 -0.00192 0.00731 0.06292 0.09151 0.09448 0.09710 0.10975 0.11192 0.11627 0.12548 0.12785 0.13612 0.13692 0.13820 0.14064 0.14064 0.15032 0.15084 0.15493 0.15802 0.18541 0.19613 0.19882 0.20553 0.21183 0.21221 0.22050 0.22159 0.23408 0.24289 0.25070 0.25274 0.25331 0.26401 0.27658 0.28133 0.28611 0.28945 0.29249 0.30381 0.31651 0.31730 0.32331 0.32656 0.34111 0.34157 0.34299 0.34640 0.35210 0.35304 0.35683 0.36251 0.36351 0.36735 0.36853 0.36865 0.38142 0.39314 0.39907 0.40555 0.40753 0.40825 0.41198 0.41444 0.42035 0.42338 0.43292 0.43494 0.44150 0.44493 0.45929 0.46149 0.46768 0.47643 0.48149 0.48935 0.49620 0.50055 0.50356 0.52194 0.52929 0.53277 0.53742 0.56646 0.57596 0.59653 0.60558 0.60598 0.60912 0.61490 0.61835 0.63075 0.63801 0.64213 0.66190 0.67440 0.67755 0.68319 0.69119 0.71347 0.72687 0.73363 0.73377 0.79022 0.82369 0.86052 0.86473 0.89486 0.90931 0.91105 0.92044 0.92781 0.93355 0.93788 0.96298 0.97034 0.98568 1.00185 1.02813 1.04089 1.04606 1.10085 1.10541 1.12337 1.15080 1.15417 1.15488 1.16924 1.20864 1.20918 1.23492 1.23932 1.25665 1.30405 1.30595 1.31023 1.31743 1.46122 1.49244 1.52222 5.09989 5.11991 5.29137 7.50814 22.25846 22.39720 22.42168 22.51905 22.54639 22.54851 22.55314 22.57251 22.57718 22.62828 22.64524 22.66127 22.67269 22.67840 22.70573 22.74544 22.74551 22.77078 22.77509 22.79022 191.77967</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">S C C 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="35">0.254049 0.423077 0.423076 -0.502578 -0.502578 0.366967 0.366967 -0.403162 -0.403162 -0.237326 -0.237325 -0.374883 -0.374893 -0.374904 -0.374892 -0.221720 -0.221722 -0.221723 -0.221722 -0.238348 -0.238348 0.246326 0.246326 0.223124 0.223124 0.249580 0.249582 0.249584 0.249581 0.229193 0.229196 0.229196 0.229195 0.230571 0.230571</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">S C C 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="21">0.254049 0.423077 0.423076 -0.502578 -0.502578 0.366967 0.366967 -0.156835 -0.156836 -0.014202 -0.014202 -0.125303 -0.125311 -0.125320 -0.125311 0.007474 0.007474 0.007473 0.007473 -0.007777 -0.007777</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">6.74033646e-07 3.68987334e-02 4.37514192e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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                        id="a25"
                        x3="1.251199"
                        y3="-4.43856"
                        z3="-0.000047"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.897024"
                        y3="0.691366"
                        z3="2.169466"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.897692"
                        y3="0.687769"
                        z3="-2.169133"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.898581"
                        y3="0.685078"
                        z3="-2.168899"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.897911"
                        y3="0.688227"
                        z3="2.169237"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.326783"
                        y3="1.321073"
                        z3="2.174296"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.327512"
                        y3="1.317244"
                        z3="-2.174197"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.328359"
                        y3="1.314722"
                        z3="-2.173816"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.32773"
                        y3="1.31771"
                        z3="2.173919"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.548602"
                        y3="1.636434"
                        z3="0.000221"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.548678"
                        y3="1.635915"
                        z3="-0.000233"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" 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 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">272.2789999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H14S/c1-3-9-15(10-4-1)19-17-13-7-8-14-18(17)20(21-19)16-11-5-2-6-12-16/h1-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,18,17,19,10,11,12,14,13,15,8,9,6,7,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:35SC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s4;s5;s2;s3;s8;s9s10;s6;s7;s6;s7;s12;s13;s14;s15;s16s18;s17s19;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
