<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000164797</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.8049"
                        y3="-0.8587"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.7495"
                        y3="0.0806"
                        z3="-0.0008"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.3452"
                        y3="0.4108"
                        z3="-0.0008"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.2560"
                        y3="1.6511"
                        z3="-0.0011"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.4292"
                        y3="-0.0796"
                        z3="-1.2082"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.4279"
                        y3="-0.0773"
                        z3="1.2077"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.6776"
                        y3="1.5576"
                        z3="-0.0008"/>
                  <atom elementType="C" id="a8" x3="2.1101" y3="0.2497" z3="0.0000"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.7873"
                        y3="-0.3977"
                        z3="-1.2073"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.7860"
                        y3="-0.3956"
                        z3="1.2086"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.4657"
                        y3="-0.5558"
                        z3="0.0011"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.4753"
                        y3="-0.1573"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.6333"
                        y3="-0.5039"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.0338"
                        y3="-0.9239"
                        z3="0.0004"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.2921"
                        y3="2.5853"
                        z3="-0.0015"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.9159"
                        y3="0.0410"
                        z3="-2.1593"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.9137"
                        y3="0.0450"
                        z3="2.1581"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.3411"
                        y3="2.4139"
                        z3="-0.0010"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.3167"
                        y3="-0.5223"
                        z3="-2.1474"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.3145"
                        y3="-0.5185"
                        z3="2.1495"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.5232"
                        y3="-0.8035"
                        z3="0.0019"/>
                  <atom elementType="H"
                        id="a22"
                        x3="6.6920"
                        y3="-0.0834"
                        z3="0.2401"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.2041"
                        y3="-1.7106"
                        z3="0.7414"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.3233"
                        y3="-1.3129"
                        z3="-0.9804"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
               </bondArray>
               <formula concise="C 13 H 10 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.20409999999993</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/C13H10S/c1-2-6-12-9-10-13(14-12)11-7-4-3-5-8-11/h3-5,7-10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,11,9,10,12,5,6,7,4,2,8,3,1/E:(4,5)(7,8)/CRV:2.2,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:24SC3C3C3C3C3C3C3C3C3C3C2C2CHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s4;s1s7;s5;s6;s9s10;s8;s12;s13;s4;s5;s6;s7;s9;s10;s11;s14;s14;s14;/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-5773.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=000164797.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000164797</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">32 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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 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="24">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 2 2 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">3 8 3 5 6 4 7 15 9 16 10 17 8 18 12 11 19 11 20 21 13 14 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.713 1.7123 1.4426 1.3948 1.3949 1.3783 1.4247 1.0831 1.3949 1.0875 1.3949 1.0875 1.3776 1.0833 1.4246 1.3948 1.0861 1.3949 1.0861 1.0861 1.2088 1.4621 1.0941 1.0941 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">3 3 3 5 1 1 2 3 3 7 2 2 9 2 2 10 4 4 8 1 1 7 5 5 11 6 6 11 9 9 10 13 13 13 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">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 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">8 5 6 6 2 4 4 7 15 15 9 16 16 10 17 17 8 18 18 7 12 12 11 19 19 11 20 20 10 21 21 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">91.8364 120.0438 119.9574 119.9988 118.943 111.9646 129.0923 112.0975 123.7392 124.1634 120.0068 120.9528 119.0404 119.9944 120.963 119.0425 112.0611 124.0072 123.9317 112.0404 123.0608 124.8988 119.9981 120.0132 119.9887 120.0047 120.0083 119.987 119.9971 120.0034 119.9995 110.8274 110.8333 110.8286 108.0807 108.0793 108.0775</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A38 A39 A40 A41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">8 12 8 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">12 13 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">13 14 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0623</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0307</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0327</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9918</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">8 8 3 3 5 5 6 6 3 3 6 6 3 3 5 5 1 1 2 2 3 3 15 15 2 2 16 16 2 2 17 17 4 4 18 18 1 1 1 7 7 7 5 5 19 19 6 6 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">3 3 8 8 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 14 14 14 14 14 14 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="50">2 4 7 12 1 4 1 4 9 16 9 16 10 17 10 17 7 15 7 15 8 18 8 18 11 19 11 19 11 20 11 20 1 12 1 12 22 23 24 22 23 24 10 21 10 21 9 21 9 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="50">-179.9893 -0.0078 0.0005 -179.9947 -90.0207 90.0014 90.0363 -89.9415 -179.9429 -0.0122 0.0 179.9307 179.9522 0.0074 0.0092 -179.9356 0.013 -179.9861 179.992 -0.007 -0.0127 179.9975 179.9864 -0.0035 -0.0092 179.9896 -179.9413 0.0576 -0.0092 -179.9934 179.9367 -0.0475 0.0067 -179.9982 179.9966 -0.0083 -166.4308 -46.4169 73.5552 13.5942 133.6082 -106.4198 0.0092 -179.9995 -179.9896 0.0016 0.0 -179.9912 179.9842 -0.007</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">126</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 5886 NPrTT= 29726 LenC2= 5192 LenP2D= 17296.</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= 168 RedAO= T EigKep= 1.04D-03 NBF= 168</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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 7 out of a maximum of 126</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="66">0.00230 0.00917 0.01357 0.01525 0.01808 0.01855 0.01958 0.02017 0.02112 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02165 0.02198 0.03791 0.03906 0.05248 0.07234 0.11158 0.12914 0.15735 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16036 0.16134 0.16798 0.21995 0.22000 0.22662 0.23658 0.23962 0.24999 0.25758 0.26699 0.32617 0.34343 0.34351 0.34412 0.35105 0.35143 0.35263 0.35267 0.35366 0.35609 0.35692 0.36741 0.39022 0.41278 0.42199 0.42396 0.43214 0.45910 0.46484 0.46487 0.46512 0.48259 0.51489 0.99547</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.97365632D-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">0.00260877 0.00000337 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000113 0.00000053 0.00000053</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="116">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="116">3.42897 3.45170 2.80668 2.68462 2.68461 2.62605 2.71456 2.06441 2.66940 2.06982 2.66940 2.06982 2.63764 2.06400 2.66980 2.67184 2.07033 2.67184 2.07034 2.07036 2.34035 2.77396 2.08887 2.08963 2.09009 1.58323 2.10388 2.10384 2.07543 2.10140 1.92655 2.25524 2.00094 2.12441 2.15783 2.10327 2.07957 2.10034 2.10328 2.07956 2.10034 1.99510 2.16385 2.12423 1.91895 2.10306 2.26117 2.09748 2.09029 2.09542 2.09747 2.09030 2.09541 2.08941 2.09689 2.09689 1.93741 1.93985 1.94438 1.87984 1.87985 1.87969 3.16286 3.13643 3.14178 3.14037 -3.14157 0.00005 -0.00007 3.14148 -1.57404 1.56751 1.57604 -1.56559 -3.12516 0.01349 0.00808 -3.13645 3.12516 -0.01353 -0.00808 3.13641 -0.00002 3.14153 -3.14158 -0.00004 -0.00004 3.14152 -3.14158 -0.00002 -0.00389 3.13819 3.14068 -0.00042 0.00388 -3.13821 -3.14064 0.00045 0.00007 -3.14147 -3.14149 0.00016 -2.89980 -0.80742 1.28642 0.24151 2.33390 -1.85545 -0.00043 -3.14062 3.14067 0.00048 0.00044 3.14063 -3.14065 -0.00046</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="116">-0.00012 0.00017 0.00035 0.00030 0.00030 0.00034 0.00005 0.00012 0.00027 0.00013 0.00027 0.00013 0.00028 0.00012 -0.00018 0.00033 0.00012 0.00033 0.00012 0.00014 0.00044 0.00001 0.00015 0.00014 0.00012 -0.00015 0.00004 0.00004 -0.00008 -0.00034 0.00026 0.00008 -0.00017 0.00021 -0.00005 0.00006 -0.00001 -0.00005 0.00006 -0.00001 -0.00005 -0.00010 -0.00012 0.00023 0.00016 -0.00034 0.00017 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00005 0.00006 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00001 -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 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="116">0.00009 -0.00020 0.00030 0.00012 0.00013 0.00016 -0.00001 0.00005 0.00008 0.00007 0.00008 0.00007 0.00029 0.00004 -0.00007 0.00012 0.00006 0.00012 0.00006 0.00007 0.00015 0.00004 0.00009 0.00009 0.00009 -0.00002 0.00002 0.00002 -0.00005 0.00016 0.00005 -0.00021 -0.00005 -0.00001 0.00006 0.00003 -0.00008 0.00005 0.00003 -0.00008 0.00005 -0.00008 0.00008 0.00000 0.00010 0.00024 -0.00034 0.00001 -0.00004 0.00004 0.00001 -0.00004 0.00004 -0.00002 0.00001 0.00001 -0.00003 0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00018 0.00130 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00001 0.00002 0.00013 0.00004 0.00008 -0.00001 -0.00013 -0.00004 -0.00008 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00004 0.00003 0.00005 0.00006 0.00004 -0.00003 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00002 0.00019 -0.00038 0.00002 0.00020 -0.00037 0.00003 0.00005 0.00002 0.00004 -0.00004 -0.00005 -0.00002 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="116">0.00000 0.00128 0.00041 0.00045 0.00045 0.00034 0.00007 0.00028 0.00040 0.00027 0.00040 0.00027 0.00012 0.00029 -0.00046 0.00052 0.00025 0.00052 0.00025 0.00030 0.00025 -0.00007 0.00031 0.00028 0.00024 -0.00079 0.00012 0.00011 -0.00022 -0.00147 0.00089 0.00058 -0.00042 0.00095 -0.00053 0.00018 0.00004 -0.00022 0.00018 0.00004 -0.00022 -0.00010 -0.00094 0.00104 0.00042 -0.00179 0.00137 -0.00004 0.00001 0.00004 -0.00004 0.00000 0.00004 -0.00005 0.00002 0.00003 -0.00029 -0.00009 -0.00005 -0.00012 0.00008 0.00049 0.00114 -0.00234 0.00017 0.00077 -0.00006 -0.00009 0.00009 0.00006 0.00070 0.00073 -0.00020 -0.00017 -0.00062 -0.00115 0.00027 -0.00026 0.00060 0.00114 -0.00029 0.00025 0.00006 0.00003 0.00004 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00035 -0.00018 0.00019 0.00036 0.00037 0.00018 -0.00017 -0.00036 -0.00007 -0.00004 -0.00003 0.00000 0.00022 -0.00019 0.00102 0.00052 0.00010 0.00132 0.00043 0.00031 0.00026 0.00015 -0.00044 -0.00032 -0.00025 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="116">0.00009 0.00109 0.00072 0.00057 0.00057 0.00050 0.00006 0.00034 0.00048 0.00034 0.00048 0.00034 0.00041 0.00033 -0.00053 0.00063 0.00031 0.00063 0.00031 0.00036 0.00040 -0.00002 0.00040 0.00037 0.00032 -0.00081 0.00014 0.00013 -0.00027 -0.00131 0.00094 0.00037 -0.00047 0.00094 -0.00047 0.00020 -0.00003 -0.00017 0.00020 -0.00003 -0.00017 -0.00018 -0.00086 0.00104 0.00052 -0.00155 0.00103 -0.00004 -0.00004 0.00007 -0.00004 -0.00004 0.00007 -0.00007 0.00003 0.00004 -0.00033 -0.00006 -0.00003 -0.00011 0.00007 0.00048 0.00132 -0.00104 0.00017 0.00078 -0.00006 -0.00009 0.00009 0.00007 0.00066 0.00069 -0.00019 -0.00016 -0.00049 -0.00111 0.00035 -0.00027 0.00047 0.00110 -0.00036 0.00026 0.00006 0.00003 0.00004 0.00000 0.00001 -0.00004 0.00005 0.00000 -0.00040 -0.00022 0.00022 0.00040 0.00043 0.00022 -0.00020 -0.00041 -0.00007 -0.00004 -0.00003 0.00000 0.00024 0.00000 0.00064 0.00054 0.00030 0.00094 0.00046 0.00036 0.00028 0.00018 -0.00048 -0.00038 -0.00027 -0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="116">3.42906 3.45278 2.80740 2.68519 2.68519 2.62655 2.71461 2.06475 2.66988 2.07016 2.66988 2.07016 2.63804 2.06433 2.66927 2.67248 2.07065 2.67248 2.07065 2.07072 2.34075 2.77393 2.08927 2.09000 2.09042 1.58242 2.10402 2.10397 2.07516 2.10009 1.92749 2.25561 2.00047 2.12536 2.15736 2.10348 2.07954 2.10017 2.10348 2.07953 2.10017 1.99493 2.16298 2.12527 1.91947 2.10151 2.26221 2.09744 2.09026 2.09549 2.09744 2.09026 2.09549 2.08934 2.09692 2.09692 1.93708 1.93979 1.94435 1.87973 1.87992 1.88017 3.16418 3.13538 3.14195 3.14115 3.14155 -0.00004 0.00002 3.14154 -1.57338 1.56820 1.57585 -1.56575 -3.12564 0.01238 0.00843 -3.13673 3.12564 -0.01244 -0.00844 3.13667 0.00005 3.14155 -3.14154 -0.00004 -0.00003 3.14148 -3.14153 -0.00002 -0.00430 3.13796 3.14090 -0.00002 0.00431 -3.13799 -3.14084 0.00004 0.00000 -3.14151 -3.14152 0.00016 -2.89957 -0.80742 1.28706 0.24205 2.33420 -1.85451 0.00003 -3.14026 3.14095 0.00067 -0.00004 3.14025 -3.14092 -0.00063</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">0.000443 0.000127 0.009092 0.002610</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.571193e-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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 2 2 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">3 8 3 5 6 4 7 15 9 16 10 17 8 18 12 11 19 11 20 21 13 14 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.8145 1.8266 1.4852 1.4206 1.4206 1.3896 1.4365 1.0924 1.4126 1.0953 1.4126 1.0953 1.3958 1.0922 1.4128 1.4139 1.0956 1.4139 1.0956 1.0956 1.2385 1.4679 1.1054 1.1058 1.106</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">3 3 3 5 1 1 2 3 3 7 2 2 9 2 2 10 4 4 8 1 1 7 5 5 11 6 6 11 9 9 10 13 13 13 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">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 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">8 5 6 6 2 4 4 7 15 15 9 16 16 10 17 17 8 18 18 7 12 12 11 19 19 11 20 20 10 21 21 22 23 24 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">90.7126 120.5437 120.5411 118.9135 120.4014 110.383 129.2157 114.6456 121.72 123.6344 120.5087 119.1506 120.3405 120.5089 119.1501 120.3408 114.3111 123.9793 121.7096 109.9478 120.4966 129.5557 120.1765 119.765 120.0585 120.1764 119.7653 120.0583 119.7143 120.1428 120.1428 111.0052 111.1452 111.4046 107.707 107.7074 107.6984</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A38 A39 A40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">8 12 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">12 13 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">13 14 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">181.2183</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.7039</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0106</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">8 8 3 3 5 5 6 6 3 3 6 6 3 3 5 5 1 1 2 2 3 3 15 15 2 2 16 16 2 2 17 17 4 4 18 18 1 1 1 7 7 7 5 5 19 19 6 6 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">3 3 8 8 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 14 14 14 14 14 14 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="49">2 4 7 12 1 4 1 4 9 16 9 16 10 17 10 17 7 15 7 15 8 18 8 18 11 19 11 19 11 20 11 20 1 12 1 12 22 23 24 22 23 24 10 21 10 21 9 21 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="49">180.001 0.0027 -0.0037 179.9933 -90.1861 89.8119 90.3004 -89.7016 -179.0582 0.773 0.4631 -179.7056 179.0586 -0.7755 -0.4627 179.7032 -0.001 179.9961 -179.9991 -0.002 -0.002 179.996 -179.9991 -0.0011 -0.2231 179.805 179.9476 -0.0242 0.2223 -179.8064 -179.9455 0.0257 0.004 -179.9927 -179.9941 0.0092 -166.1465 -46.2617 73.7064 13.8377 133.7225 -106.3094 -0.0247 -179.9442 179.9471 0.0276 0.0251 179.9446 -179.9461</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.8049"
                                 y3="-0.8587"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.7495"
                                 y3="0.0806"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.3452"
                                 y3="0.4108"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.2560"
                                 y3="1.6511"
                                 z3="-0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.4292"
                                 y3="-0.0796"
                                 z3="-1.2082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.4279"
                                 y3="-0.0773"
                                 z3="1.2077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.6776"
                                 y3="1.5576"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="2.1101" y3="0.2497" z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.7873"
                                 y3="-0.3977"
                                 z3="-1.2073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.7860"
                                 y3="-0.3956"
                                 z3="1.2086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.4657"
                                 y3="-0.5558"
                                 z3="0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.4753"
                                 y3="-0.1573"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.6333"
                                 y3="-0.5039"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.0338"
                                 y3="-0.9239"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.2921"
                                 y3="2.5853"
                                 z3="-0.0015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.9159"
                                 y3="0.0410"
                                 z3="-2.1593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.9137"
                                 y3="0.0450"
                                 z3="2.1581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.3411"
                                 y3="2.4139"
                                 z3="-0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.3167"
                                 y3="-0.5223"
                                 z3="-2.1474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.3145"
                                 y3="-0.5185"
                                 z3="2.1495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.5232"
                                 y3="-0.8035"
                                 z3="0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="6.6920"
                                 y3="-0.0834"
                                 z3="0.2401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.2041"
                                 y3="-1.7106"
                                 z3="0.7414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.3233"
                                 y3="-1.3129"
                                 z3="-0.9804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 10 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.20409999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H10S/c1-2-6-12-9-10-13(14-12)11-7-4-3-5-8-11/h3-5,7-10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,11,9,10,12,5,6,7,4,2,8,3,1/E:(4,5)(7,8)/CRV:2.2,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:24SC3C3C3C3C3C3C3C3C3C3C2C2CHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s4;s1s7;s5;s6;s9s10;s8;s12;s13;s4;s5;s6;s7;s9;s10;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.721625 0.000000 1.712998 1.442599 0.000000 2.569122 2.547254 1.378327 0.000000 3.539298 1.394801 2.457918 3.415071 0.000000 3.538310 1.394859 2.456899 3.413485 2.415901 0.000000 2.569068 3.731828 2.325268 1.424672 4.583017 4.581321 0.000000 1.712337 3.863303 2.460580 2.324136 4.708867 4.707325 1.377556 0.000000 4.770627 2.415997 3.735956 4.690498 1.394856 2.789776 5.928235 6.054422 0.000000 4.769807 2.415936 3.735242 4.689362 2.789567 1.394902 5.926935 6.053191 2.415901 0.000000 5.279297 2.789758 4.232356 5.211992 2.415886 2.416087 6.496661 6.624951 1.394795 1.394888 0.000000 2.760978 5.230213 3.862507 3.692453 6.027447 6.025903 2.484474 1.424577 7.366270 7.364969 7.950993 0.000000 3.844806 6.409507 5.061832 4.879015 7.177719 7.176357 3.603602 2.633335 8.507427 8.506238 9.099148 1.208758 0.000000 5.229306 7.847852 6.517136 6.325630 8.590455 8.589218 5.013414 4.095456 9.909058 9.907942 10.505951 2.670880 1.462122 0.000000 3.614491 2.897850 2.175148 1.083117 3.622846 3.621221 2.221685 3.350462 4.750649 4.749468 5.223548 4.659953 5.814011 7.234051 0.000000 3.588266 2.165267 2.694990 3.459393 1.087480 3.407760 4.457852 4.573271 2.144971 3.876937 3.394846 5.811118 6.917604 8.294159 3.710295 0.000000 3.586641 2.165428 2.693483 3.456776 3.407821 1.087483 4.454912 4.570587 3.877148 2.145038 3.395043 5.808398 6.915213 8.291996 3.707638 4.317402 0.000000 3.615221 4.709278 3.350913 2.220249 5.516397 5.514562 1.083274 2.176493 6.849638 6.848195 7.426416 2.810246 3.710490 4.977644 2.638773 5.330193 5.326981 0.000000 5.563824 3.400279 4.609922 5.499078 2.154237 3.875859 6.698172 6.819902 1.086084 3.400063 2.153921 8.090857 9.204123 10.578619 5.519010 2.466027 4.963222 7.586475 0.000000 5.562687 3.400285 4.608984 5.497428 3.875711 2.154276 6.696211 6.818062 3.400094 1.086144 2.154037 8.088860 9.202281 10.576875 5.517253 4.963072 2.466059 7.584236 4.296902 0.000000 6.328341 3.875881 5.318479 6.278871 3.400178 3.400324 7.578016 7.705615 2.154109 2.154152 1.086123 9.021673 10.160918 11.557627 6.232847 4.289123 4.289247 8.496993 2.480767 2.480800 0.000000 5.942776 8.446529 7.058644 6.669990 9.235468 9.171088 5.281583 4.600262 10.583453 10.527295 11.170253 3.226458 2.114834 1.094131 7.480507 8.936920 8.817782 5.022446 11.273166 11.179363 12.238725 0.000000 5.516020 8.186514 6.924199 6.872571 8.999721 8.797530 5.632157 4.599270 10.263976 10.087101 10.757613 3.226147 2.114857 1.094066 7.823508 8.798668 8.425429 5.699599 10.974719 10.679176 11.785553 1.771194 0.000000 5.623221 8.250549 6.956986 6.823229 8.841899 9.104833 5.548145 4.599343 10.154472 10.384176 10.859975 3.226249 2.114840 1.094121 7.740654 8.432513 8.918646 5.541316 10.732965 11.117110 11.898066 1.771223 1.771149 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.3327332 0.2520118 0.2475659</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-9.90547 -9.90515 -9.90505 -9.90494 -9.90477 -9.90470 -9.90211 -9.90177 -9.89971 -7.72018 -5.74169 -5.73626 -5.73171 -0.83824 -0.79061 -0.72379 -0.70607 -0.68360 -0.68150 -0.66751 -0.62633 -0.56489 -0.55272 -0.52705 -0.50423 -0.47419 -0.45515 -0.41900 -0.41487 -0.40514 -0.38607 -0.38584 -0.38385 -0.37968 -0.36640 -0.36214 -0.35050 -0.32873 -0.31361 -0.30808 -0.30535 -0.26131 -0.23476 -0.23439 -0.22798 -0.22663 -0.18694</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.05120 -0.04253 -0.03797 0.00894 0.01848 0.03338 0.08278 0.09097 0.09700 0.09892 0.11647 0.12955 0.13172 0.14248 0.14304 0.15671 0.15736 0.16642 0.18203 0.19613 0.19721 0.20137 0.20978 0.21248 0.23374 0.23987 0.24218 0.24688 0.26205 0.27229 0.27806 0.28724 0.29783 0.30159 0.30247 0.31106 0.32501 0.33987 0.34439 0.35266 0.36466 0.36531 0.36711 0.37832 0.38802 0.39187 0.39892 0.42006 0.42153 0.43348 0.43880 0.45335 0.45858 0.46312 0.47440 0.48244 0.50284 0.52860 0.52943 0.55148 0.55548 0.58611 0.59446 0.60709 0.61063 0.62783 0.64682 0.64931 0.67883 0.69503 0.71695 0.73576 0.74880 0.79315 0.84745 0.87604 0.89958 0.91659 0.91955 0.94863 0.96576 0.96861 1.00661 1.02385 1.03868 1.04947 1.05349 1.08713 1.11303 1.16045 1.16893 1.19274 1.21592 1.24705 1.27882 1.30894 1.39513 1.49852 5.09907 5.13318 5.27060 7.55354 22.28119 22.37101 22.48466 22.54599 22.55551 22.59499 22.62530 22.66238 22.68088 22.70422 22.77335 22.80253 22.85747 191.84520</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="168">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                            size="168">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  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="168">0.74103 1.22735 0.97790 1.00603 1.09061 0.85768 1.79162 1.80076 1.80594 0.21112 0.20933 0.20917 0.62273 0.74575 0.80323 0.24783 0.51574 0.80525 1.17427 0.81382 0.75466 0.39110 0.90602 0.80174 0.93556 -0.17472 0.20534 -0.18764 1.17424 0.81385 0.74647 0.61202 0.92095 0.88702 0.85063 -0.09400 0.03293 0.35216 1.17435 0.81412 0.75208 0.48273 0.91161 0.92476 0.79810 0.07190 0.11148 0.22721 1.17437 0.81396 0.75494 0.53508 0.92185 0.76719 0.93861 0.06899 0.22846 0.18151 1.17437 0.81395 0.75496 0.53505 0.92186 0.76716 0.93854 0.06901 0.22856 0.18108 1.17435 0.81409 0.75223 0.49456 0.91947 0.91865 0.79315 0.09581 0.09389 0.22954 1.17420 0.81405 0.74529 0.58318 0.89345 0.90721 0.87725 -0.00732 -0.01949 0.30589 1.17438 0.81412 0.75702 0.49999 0.92014 0.76446 0.94079 0.02292 0.22821 0.09646 1.17438 0.81412 0.75701 0.50008 0.92010 0.76442 0.94077 0.02273 0.22812 0.09678 1.17439 0.81414 0.75653 0.51646 0.93734 0.76552 0.92064 0.15428 0.23549 -0.03156 1.17437 0.81374 0.74492 0.26740 0.94403 0.84576 0.82198 -0.03386 0.17972 0.17034 1.17449 0.81391 0.75091 0.30203 0.94394 0.79843 0.81437 -0.01514 0.18448 0.19763 1.17414 0.81439 0.72828 0.69575 0.86906 0.94327 0.95052 0.15141 0.21000 0.21753 0.51544 0.21635 0.51841 0.22631 0.51841 0.22628 0.51509 0.21586 0.52040 0.24495 0.52038 0.24502 0.52038 0.24404 0.50850 0.23865 0.50865 0.23835 0.50883 0.23888</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1546 0.2183 0.0036</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.2676</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-65.6545 -87.5175 -85.2238</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5385 0.0282 -0.0006</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.8108 -8.0522 -5.7585 -0.5385 0.0282 -0.0006</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">49.6569 32.9322 -0.5509 8.8451 -27.9326 0.2639 -28.4992 1.2596 0.5062 0.0868</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4202.9374 -420.9338 -323.6276 -29.5264 2.4540 19.3756 -1.6583 -3.5708 0.6175 -955.1744 -896.3234 -145.0608 1.6928 3.0555 8.0531</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="0.890037"
                                 y3="-0.92906"
                                 z3="-0.00026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.801924"
                                 y3="0.060594"
                                 z3="0.000161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.354093"
                                 y3="0.391798"
                                 z3="-0.000302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.262282"
                                 y3="1.63727"
                                 z3="-0.000839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.506907"
                                 y3="-0.096864"
                                 z3="-1.223123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.506768"
                                 y3="-0.093801"
                                 z3="1.223913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.698142"
                                 y3="1.595035"
                                 z3="-0.001204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.235123"
                                 y3="0.306685"
                                 z3="-0.000912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.888245"
                                 y3="-0.392339"
                                 z3="-1.221843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.888103"
                                 y3="-0.389287"
                                 z3="1.223533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.582513"
                                 y3="-0.539065"
                                 z3="0.00107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.586698"
                                 y3="-0.104712"
                                 z3="-0.000992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.763554"
                                 y3="-0.490452"
                                 z3="-0.001216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.160794"
                                 y3="-0.940445"
                                 z3="-0.000512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.315807"
                                 y3="2.56422"
                                 z3="-0.001013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.966242"
                                 y3="0.016526"
                                 z3="-2.168911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.965979"
                                 y3="0.021918"
                                 z3="2.169347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.334942"
                                 y3="2.482409"
                                 z3="-0.001702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.420565"
                                 y3="-0.508069"
                                 z3="-2.172381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.420313"
                                 y3="-0.502659"
                                 z3="2.174418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.653671"
                                 y3="-0.769136"
                                 z3="0.001419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="6.845043"
                                 y3="-0.107973"
                                 z3="0.245786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.321897"
                                 y3="-1.740273"
                                 z3="0.745869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.457218"
                                 y3="-1.33832"
                                 z3="-0.989011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 10 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.20409999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H10S/c1-2-6-12-9-10-13(14-12)11-7-4-3-5-8-11/h3-5,7-10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,11,9,10,12,5,6,7,4,2,8,3,1/E:(4,5)(7,8)/CRV:2.2,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:24SC3C3C3C3C3C3C3C3C3C3C2C2CHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s4;s1s7;s5;s6;s9s10;s8;s12;s13;s4;s5;s6;s7;s9;s10;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.868113 0.000000 1.814532 1.485231 0.000000 2.641993 2.597471 1.389646 0.000000 3.705020 1.420640 2.523626 3.488496 0.000000 3.706014 1.420637 2.523592 3.487729 2.447037 0.000000 2.650300 3.821645 2.378959 1.436481 4.694469 4.694075 0.000000 1.826560 4.044541 2.590615 2.379614 4.913603 4.913869 1.395778 0.000000 4.961080 2.459914 3.820637 4.778812 1.412588 2.824770 6.053705 6.282909 0.000000 4.961820 2.459914 3.820615 4.778254 2.824773 1.412586 6.053400 6.283116 2.445378 0.000000 5.486429 2.844515 4.329671 5.311165 2.449966 2.449964 6.633326 6.869895 1.413879 1.413879 0.000000 2.819845 5.391157 3.971946 3.753165 6.214956 6.215370 2.540824 1.412799 7.579445 7.579782 8.180750 0.000000 3.898270 6.588563 5.193137 4.978821 7.382924 7.383485 3.707561 2.651111 8.738031 8.738502 9.346194 1.238461 0.000000 5.270769 8.025395 6.649708 6.437163 8.794057 8.794467 5.132633 4.119008 10.137813 10.138165 10.750802 2.706367 1.467915 0.000000 3.695547 2.911475 2.172759 1.092439 3.657299 3.655930 2.235019 3.406422 4.795205 4.794165 5.275904 4.727869 5.927135 7.364037 0.000000 3.708842 2.175733 2.728135 3.506232 1.095303 3.437381 4.540744 4.736653 2.181331 3.920065 3.444180 5.962358 7.088447 8.465605 3.730210 0.000000 3.710577 2.175725 2.728070 3.504885 3.437378 1.095303 4.540019 4.737128 3.920062 2.181333 3.444180 5.963105 7.089463 8.466337 3.727846 4.338261 0.000000 3.704844 4.793627 3.406107 2.238344 5.620322 5.619710 1.092221 2.178013 6.962829 6.962337 7.548543 2.874037 3.838757 5.133524 2.652012 5.410874 5.409750 0.000000 5.753072 3.449724 4.697221 5.589913 2.175378 3.920338 6.824634 7.048211 1.095573 3.439456 2.179697 8.306255 9.437283 10.810602 5.568019 2.509763 5.015624 7.700109 0.000000 5.754204 3.449726 4.697192 5.589073 3.920342 2.175381 6.824159 7.048541 3.439456 1.095574 2.179696 8.306804 9.438059 10.811189 5.566437 5.015628 2.509774 7.699325 4.346803 0.000000 6.545663 3.940103 5.425247 6.386650 3.442903 3.442902 7.722595 7.961814 2.180614 2.180614 1.095588 9.264226 10.420953 11.815707 6.293176 4.350256 4.350259 8.624993 2.512791 2.512789 0.000000 6.016379 8.652098 7.220657 6.814650 9.466614 9.402835 5.426954 4.635101 10.836895 10.781260 11.438303 3.267679 2.130704 1.105382 7.647176 9.137013 9.019483 5.206951 11.529160 11.436068 12.518575 0.000000 5.542551 8.354381 7.047790 6.977414 9.193775 8.993593 5.749914 4.631354 10.485029 10.310065 10.995626 3.273252 2.132750 1.105786 7.946421 8.959662 8.591886 5.855400 11.199777 10.907224 12.037922 1.785544 0.000000 5.669094 8.434978 7.096817 6.943188 9.052710 9.316593 5.677072 4.637722 10.391232 10.621756 11.112819 3.276867 2.136146 1.106030 7.879076 8.612924 9.098117 5.706655 10.973415 11.358975 12.164644 1.785745 1.785969 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2593128 0.2391019 0.2347867</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= 159 159 159 160 160 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 5886 NPrTT= 29726 LenC2= 5163 LenP2D= 17078.</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= 168 RedAO= T EigKep= 1.16D-03 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 159 159 159 159 159 MxSgAt= 24 MxSgA2= 24.</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">-898.275330037337</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.352194734164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076864696827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.544327419891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192132685727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.556390839055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012063419164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.584210428928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027819589874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.584898371268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000687942340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.585173565873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000275194605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.585194463698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020897824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.585197176531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002712833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.585024046671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000173129860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.585023889951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000156720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.585024229612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000339661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.585024408152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000178540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.585024415753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.585024416263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.585024416356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.585024416381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.585024416393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-898.585024416</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">8.958637601090e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.784676928712e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.151901013898e+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=103288912.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105286 IEndB=      105286 NGot=   939524096 MDV=   838648505</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648505 LenY=   838619840</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=  14196 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">6.08309703e-02 8.59031578e-02 1.40542955e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">16 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001885219 -0.059820408 0.000014604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002253391 0.002874596 0.000106954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012736178 0.023662897 -0.000099211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002406216 0.008764877 -0.000013557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003608162 -0.001027431 -0.014275161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003761596 -0.001058717 0.014209274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006451303 0.016401764 0.000010977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057451960 0.013230721 -0.000000278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005716546 -0.001161919 -0.009498931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005731031 -0.001124747 0.009526560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013121665 -0.003101856 0.000076687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.056832183 0.012884354 0.000002587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048671526 -0.014790953 0.000265215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004572358 0.001511091 -0.000201020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004173550 0.003880614 -0.000011785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005239529 0.001164651 -0.003030382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005242277 0.001173828 0.003010410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004720815 0.002716408 -0.000005165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003157478 -0.000696179 -0.005775620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003140268 -0.000688066 0.005743308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006589755 -0.001630033 0.000005047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004878952 0.005054096 0.001518694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002011831 -0.005347337 0.004838220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003107578 -0.002872250 -0.006417428</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059820408</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014671159</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">-898.601939534641</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.602168338648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000228804007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.602100519635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000067819013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.602178895427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078375791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.602182102696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003207269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.602063205430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000118897266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.602063399295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000193865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.602063239753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000159542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.602063489628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000249875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.602063502756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.602063503936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.602063504030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.602063504044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.602063504052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-898.602063504</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.947987580687e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.744128573707e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.132296979733e+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=103288912.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105286 IEndB=      105286 NGot=   939524096 MDV=   838648505</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648505 LenY=   838619840</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=  14196 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="168">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="168">O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="168">-88.112126 -9.947833 -9.937409 -9.926716 -9.920809 -9.915928 -9.912119 -9.911574 -9.911528 -9.911209 -9.911175 -9.910492 -9.909170 -9.909034 -7.713425 -5.735437 -5.730667 -5.724940 -0.807145 -0.779426 -0.719579 -0.701129 -0.678887 -0.671994 -0.662758 -0.624050 -0.562614 -0.549521 -0.529165 -0.496154 -0.468865 -0.448998 -0.421102 -0.408523 -0.405738 -0.386806 -0.386127 -0.384130 -0.377268 -0.367833 -0.357506 -0.337409 -0.324516 -0.313560 -0.306678 -0.301223 -0.261137 -0.234587 -0.231946 -0.226576 -0.223359 -0.186954 -0.063917 -0.050787 -0.042311 -0.017799 0.012146 0.017581 0.077288 0.081013 0.084466 0.095303 0.104329 0.125403 0.127890 0.134131 0.138426 0.146591 0.154398 0.158687 0.175498 0.189013 0.189374 0.200118 0.203057 0.208615 0.220884 0.236502 0.241538 0.242070 0.260359 0.265104 0.271789 0.285104 0.290315 0.298407 0.301704 0.306898 0.326231 0.334227 0.341617 0.351529 0.354121 0.358588 0.362869 0.372936 0.378513 0.389107 0.394527 0.413670 0.418583 0.425783 0.436087 0.445195 0.449766 0.451449 0.466826 0.477725 0.499932 0.515074 0.524614 0.527285 0.559615 0.570154 0.585669 0.598742 0.602092 0.613133 0.621639 0.632323 0.664113 0.666675 0.696261 0.729797 0.737009 0.795689 0.838176 0.866000 0.891776 0.911255 0.914378 0.932735 0.951668 0.958265 0.993277 1.017842 1.030571 1.038178 1.041253 1.088784 1.106382 1.151871 1.167732 1.176081 1.194783 1.232496 1.264529 1.298322 1.387533 1.484438 5.100709 5.123201 5.244486 7.511822 22.269351 22.359606 22.475886 22.540687 22.547040 22.584375 22.614756 22.652041 22.664019 22.677465 22.752973 22.771545 22.833204 191.785287</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="168">121.095768 15.955450 15.954331 15.954755 15.957028 15.952576 15.956230 15.953497 15.956155 15.956338 15.955731 15.955419 15.952942 15.955390 18.392490 17.454292 17.460522 17.470586 1.652238 1.522070 1.645237 1.576403 1.610434 1.744892 1.937963 1.717928 1.637251 1.452959 1.609451 1.361135 1.277813 1.278098 1.397853 1.344904 1.389673 0.985587 0.955933 1.423758 1.186059 1.381147 1.339730 1.127511 1.126265 1.525273 1.336570 1.779186 1.186294 1.255888 1.173821 1.277490 1.584996 1.308068 1.621877 1.531755 1.377939 1.884158 1.517612 1.714585 1.184411 1.838751 1.553763 1.214394 1.721512 1.053206 1.063497 1.352942 1.138120 1.274101 1.298572 1.319426 1.120066 1.148353 1.142997 1.131705 1.282469 0.841706 1.763561 1.277274 1.204882 1.405966 1.153758 1.592197 1.369774 1.285590 1.414638 1.408753 1.200445 1.399111 1.334866 1.880985 1.559712 1.318623 2.056346 1.733775 1.407862 1.897216 1.461577 1.450393 1.422106 1.986780 1.602233 2.213494 1.711087 1.642327 2.500431 1.663556 2.187944 2.061103 2.342005 1.900208 2.096019 2.775671 2.380460 1.919927 1.714227 1.998405 2.541097 2.474964 2.968178 2.034994 2.289711 1.951297 2.741475 2.770476 2.031937 2.519597 2.541433 3.027977 2.922403 2.999420 2.976143 3.460844 3.039844 2.881544 3.096894 3.052513 3.028179 2.550138 2.557734 3.267113 2.764060 2.532903 3.006326 3.090461 3.181300 2.610253 2.784736 2.649452 2.892993 2.900288 13.838215 13.892971 13.869258 29.832992 57.401679 57.394304 57.404066 57.405001 57.406489 57.399790 57.395036 57.385668 57.395110 57.388745 57.390500 57.380198 57.438845 495.370229</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.947987580687D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT914.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  5 20:46:09 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.330930 0.379854 -0.296273 -0.268351 -0.384960 -0.384545 -0.285735 -0.273712 -0.218499 -0.218520 -0.243235 0.071617 0.034964 -0.754360 0.268213 0.255280 0.255311 0.269046 0.234653 0.234603 0.235581 0.252858 0.252997 0.252284</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-9.91593 -9.91212 -9.91157 -9.91153 -9.91121 -9.91118 -9.91049 -9.90917 -9.90903 -7.71342 -5.73544 -5.73067 -5.72494 -0.80714 -0.77943 -0.71958 -0.70113 -0.67889 -0.67199 -0.66276 -0.62405 -0.56261 -0.54952 -0.52916 -0.49615 -0.46886 -0.44900 -0.42110 -0.40852 -0.40574 -0.38681 -0.38613 -0.38413 -0.37727 -0.36783 -0.35751 -0.33741 -0.32452 -0.31356 -0.30668 -0.30122 -0.26114 -0.23459 -0.23195 -0.22658 -0.22336 -0.18695</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.06392 -0.05079 -0.04231 -0.01780 0.01215 0.01758 0.07729 0.08101 0.08447 0.09530 0.10433 0.12540 0.12789 0.13413 0.13843 0.14659 0.15440 0.15869 0.17550 0.18901 0.18937 0.20012 0.20306 0.20862 0.22088 0.23650 0.24154 0.24207 0.26036 0.26510 0.27179 0.28510 0.29032 0.29841 0.30170 0.30690 0.32623 0.33423 0.34162 0.35153 0.35412 0.35859 0.36287 0.37294 0.37851 0.38911 0.39453 0.41367 0.41858 0.42578 0.43609 0.44520 0.44977 0.45145 0.46683 0.47772 0.49993 0.51507 0.52461 0.52729 0.55962 0.57015 0.58567 0.59874 0.60209 0.61313 0.62164 0.63232 0.66411 0.66668 0.69626 0.72980 0.73701 0.79569 0.83818 0.86600 0.89178 0.91125 0.91438 0.93273 0.95167 0.95827 0.99328 1.01784 1.03057 1.03818 1.04125 1.08878 1.10638 1.15187 1.16773 1.17608 1.19478 1.23250 1.26453 1.29832 1.38753 1.48444 5.10071 5.12320 5.24449 7.51182 22.26935 22.35961 22.47589 22.54069 22.54704 22.58438 22.61476 22.65204 22.66402 22.67747 22.75297 22.77155 22.83320 191.78529</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="168">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="168">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="168">-88.11213 -9.94783 -9.93741 -9.92672 -9.92081 -9.91593 -9.91212 -9.91157 -9.91153 -9.91121 -9.91118 -9.91049 -9.90917 -9.90903 -7.71342 -5.73544 -5.73067 -5.72494 -0.80714 -0.77943 -0.71958 -0.70113 -0.67889 -0.67199 -0.66276 -0.62405 -0.56261 -0.54952 -0.52916 -0.49615 -0.46886 -0.44900 -0.42110 -0.40852 -0.40574 -0.38681 -0.38613 -0.38413 -0.37727 -0.36783 -0.35751 -0.33741 -0.32452 -0.31356 -0.30668 -0.30122 -0.26114 -0.23459 -0.23195 -0.22658 -0.22336 -0.18695 -0.06392 -0.05079 -0.04231 -0.01780 0.01215 0.01758 0.07729 0.08101 0.08447 0.09530 0.10433 0.12540 0.12789 0.13413 0.13843 0.14659 0.15440 0.15869 0.17550 0.18901 0.18937 0.20012 0.20306 0.20862 0.22088 0.23650 0.24154 0.24207 0.26036 0.26510 0.27179 0.28510 0.29032 0.29841 0.30170 0.30690 0.32623 0.33423 0.34162 0.35153 0.35412 0.35859 0.36287 0.37294 0.37851 0.38911 0.39453 0.41367 0.41858 0.42578 0.43609 0.44520 0.44977 0.45145 0.46683 0.47772 0.49993 0.51507 0.52461 0.52729 0.55962 0.57015 0.58567 0.59874 0.60209 0.61313 0.62164 0.63232 0.66411 0.66668 0.69626 0.72980 0.73701 0.79569 0.83818 0.86600 0.89178 0.91125 0.91438 0.93273 0.95167 0.95827 0.99328 1.01784 1.03057 1.03818 1.04125 1.08878 1.10638 1.15187 1.16773 1.17608 1.19478 1.23250 1.26453 1.29832 1.38753 1.48444 5.10071 5.12320 5.24449 7.51182 22.26935 22.35961 22.47589 22.54069 22.54704 22.58438 22.61476 22.65204 22.66402 22.67747 22.75297 22.77155 22.83320 191.78529</array>
                        <matrix cols="168"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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               <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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">S C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">0.207738 0.365057 -0.258687 -0.243151 -0.371943 -0.371955 -0.263655 -0.224223 -0.214295 -0.214307 -0.235669 0.073804 0.030825 -0.746613 0.260777 0.249749 0.249742 0.261242 0.229369 0.229366 0.230686 0.252202 0.252348 0.251594</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.24052746e-01 1.33804616e-01 2.80156280e-03</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">0.3153 0.3401 0.0071</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.4638</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-62.4350 -87.8734 -85.8746</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.9538 0.0420 0.0008</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.2926 -9.1457 -7.1469 -0.9538 0.0420 0.0008</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">60.6378 34.9827 -0.5097 9.7309 -32.2327 0.3672 -31.0455 1.7146 0.5325 0.0855</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4302.4747 -434.4074 -330.8810 -55.5955 3.2187 19.5090 -1.8408 -3.2584 0.5881 -1008.2176 -944.6412 -149.5609 1.9815 3.3536 8.3938</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">-898.6020635</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.487E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.536E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">12.1131765,-6.7995946,-5.3135819,-0.7090921,0.0312304,0.0005987</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H10S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1240527 0.1338046 0.0028016</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="0.89003739"
                        y3="-0.92905988"
                        z3="-0.00025989">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000240090 -0.000323468 0.000001211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000086532 -0.000038560 -0.000002184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000598169 -0.000143469 -0.000003291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000134300 0.000278031 0.000005198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000023867 -0.000075038 -0.000055731</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000024866 -0.000068027 0.000057174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000122030 0.000060612 -0.000000741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000221044 0.000059852 -0.000004338</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000047474 0.000014252 -0.000218862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000049947 0.000016839 0.000219205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000190410 -0.000053656 0.000000976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000630722 0.000064400 0.000000131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000400555 -0.000170509 0.000015157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000082670 -0.000039436 -0.000057461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000038708 0.000171002 -0.000000494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000040935 0.000035811 -0.000123033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000040768 0.000035868 0.000122905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000069542 0.000195879 -0.000000283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000054256 -0.000009226 -0.000110377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000053461 -0.000009074 0.000110027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000136708 -0.000046694 0.000000095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000071425 0.000124309 0.000046715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005227 -0.000069517 0.000124773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000015455 -0.000010181 -0.000126773</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.80192425"
                        y3="0.06059421"
                        z3="0.00016138"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.35409278"
                        y3="0.39179838"
                        z3="-0.00030167"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.26228154"
                        y3="1.63727009"
                        z3="-0.00083861"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.50690658"
                        y3="-0.09686365"
                        z3="-1.2231227"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.50676757"
                        y3="-0.0938009"
                        z3="1.22391286"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.69814191"
                        y3="1.59503501"
                        z3="-0.00120351"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.23512315"
                        y3="0.3066849"
                        z3="-0.00091185"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.88824533"
                        y3="-0.39233946"
                        z3="-1.22184284"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.88810337"
                        y3="-0.38928661"
                        z3="1.22353324"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.58251315"
                        y3="-0.53906538"
                        z3="0.00107048"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.58669765"
                        y3="-0.10471245"
                        z3="-0.00099161"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.76355395"
                        y3="-0.4904521"
                        z3="-0.001216"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.16079388"
                        y3="-0.94044494"
                        z3="-0.00051192"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.3158071"
                        y3="2.56422032"
                        z3="-0.00101275"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.9662423"
                        y3="0.01652611"
                        z3="-2.16891052"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.96597903"
                        y3="0.02191753"
                        z3="2.16934735"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.33494239"
                        y3="2.48240894"
                        z3="-0.00170166"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.42056469"
                        y3="-0.50806899"
                        z3="-2.17238129"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.42031339"
                        y3="-0.50265929"
                        z3="2.17441839"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.6536714"
                        y3="-0.76913648"
                        z3="0.00141923"/>
                  <atom elementType="H"
                        id="a22"
                        x3="6.84504334"
                        y3="-0.10797284"
                        z3="0.24578635"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.32189731"
                        y3="-1.74027286"
                        z3="0.74586881"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.45721843"
                        y3="-1.33831966"
                        z3="-0.98901126"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.20409999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H10S/c1-2-6-12-9-10-13(14-12)11-7-4-3-5-8-11/h3-5,7-10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,11,9,10,12,5,6,7,4,2,8,3,1/E:(4,5)(7,8)/CRV:2.2,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:24SC3C3C3C3C3C3C3C3C3C3C2C2CHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s4;s1s7;s5;s6;s9s10;s8;s12;s13;s4;s5;s6;s7;s9;s10;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000164797</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H10S)]</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="0.89004"
                        y3="-0.92906"
                        z3="-0.00026"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.80192"
                        y3="0.06059"
                        z3="0.00016"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.35409"
                        y3="0.3918"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.26228"
                        y3="1.63727"
                        z3="-0.00084"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.50691"
                        y3="-0.09686"
                        z3="-1.22312"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.50677"
                        y3="-0.0938"
                        z3="1.22391"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.69814"
                        y3="1.59504"
                        z3="-0.0012"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.23512"
                        y3="0.30669"
                        z3="-0.00091"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.88825"
                        y3="-0.39234"
                        z3="-1.22184"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.8881"
                        y3="-0.38929"
                        z3="1.22353"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.58251"
                        y3="-0.53907"
                        z3="0.00107"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.5867"
                        y3="-0.10471"
                        z3="-0.00099"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.76355"
                        y3="-0.49045"
                        z3="-0.00122"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.16079"
                        y3="-0.94045"
                        z3="-0.00051"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.31581"
                        y3="2.56422"
                        z3="-0.00101"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.96624"
                        y3="0.01653"
                        z3="-2.16891"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.96598"
                        y3="0.02192"
                        z3="2.16935"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.33494"
                        y3="2.48241"
                        z3="-0.0017"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.42056"
                        y3="-0.50807"
                        z3="-2.17238"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.42031"
                        y3="-0.50266"
                        z3="2.17442"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.65367"
                        y3="-0.76914"
                        z3="0.00142"/>
                  <atom elementType="H"
                        id="a22"
                        x3="6.84504"
                        y3="-0.10797"
                        z3="0.24579"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.3219"
                        y3="-1.74027"
                        z3="0.74587"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.45722"
                        y3="-1.33832"
                        z3="-0.98901"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
               </bondArray>
               <formula concise="C 13 H 10 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.20409999999993</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/C13H10S/c1-2-6-12-9-10-13(14-12)11-7-4-3-5-8-11/h3-5,7-10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,11,9,10,12,5,6,7,4,2,8,3,1/E:(4,5)(7,8)/CRV:2.2,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:24SC3C3C3C3C3C3C3C3C3C3C2C2CHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s4;s1s7;s5;s6;s9s10;s8;s12;s13;s4;s5;s6;s7;s9;s10;s11;s14;s14;s14;/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-2365.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=000164797-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">000164797</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">32 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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 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="24">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">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">0.000632 0.000154 0.021353 0.006675</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">-3.508783e-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">818.4307869527</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">388</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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="0.890037"
                                 y3="-0.92906"
                                 z3="-0.00026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.801924"
                                 y3="0.060594"
                                 z3="0.000161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.354093"
                                 y3="0.391798"
                                 z3="-0.000302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.262282"
                                 y3="1.63727"
                                 z3="-0.000839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.506907"
                                 y3="-0.096864"
                                 z3="-1.223123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.506768"
                                 y3="-0.093801"
                                 z3="1.223913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.698142"
                                 y3="1.595035"
                                 z3="-0.001204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.235123"
                                 y3="0.306685"
                                 z3="-0.000912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.888245"
                                 y3="-0.392339"
                                 z3="-1.221843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.888103"
                                 y3="-0.389287"
                                 z3="1.223533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.582513"
                                 y3="-0.539065"
                                 z3="0.00107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.586698"
                                 y3="-0.104712"
                                 z3="-0.000992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.763554"
                                 y3="-0.490452"
                                 z3="-0.001216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.160794"
                                 y3="-0.940445"
                                 z3="-0.000512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.315807"
                                 y3="2.56422"
                                 z3="-0.001013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.966242"
                                 y3="0.016526"
                                 z3="-2.168911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.965979"
                                 y3="0.021918"
                                 z3="2.169347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.334942"
                                 y3="2.482409"
                                 z3="-0.001702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.420565"
                                 y3="-0.508069"
                                 z3="-2.172381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.420313"
                                 y3="-0.502659"
                                 z3="2.174418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.653671"
                                 y3="-0.769136"
                                 z3="0.001419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="6.845043"
                                 y3="-0.107973"
                                 z3="0.245786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.321897"
                                 y3="-1.740273"
                                 z3="0.745869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.457218"
                                 y3="-1.33832"
                                 z3="-0.989011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 10 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.20409999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H10S/c1-2-6-12-9-10-13(14-12)11-7-4-3-5-8-11/h3-5,7-10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,11,9,10,12,5,6,7,4,2,8,3,1/E:(4,5)(7,8)/CRV:2.2,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:24SC3C3C3C3C3C3C3C3C3C3C2C2CHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s4;s1s7;s5;s6;s9s10;s8;s12;s13;s4;s5;s6;s7;s9;s10;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.868112 0.000000 1.814532 1.485231 0.000000 2.641993 2.597471 1.389647 0.000000 3.705020 1.420640 2.523626 3.488496 0.000000 3.706014 1.420638 2.523592 3.487730 2.447038 0.000000 2.650300 3.821645 2.378960 1.436481 4.694470 4.694076 0.000000 1.826560 4.044541 2.590615 2.379613 4.913604 4.913870 1.395777 0.000000 4.961080 2.459914 3.820637 4.778811 1.412587 2.824770 6.053704 6.282909 0.000000 4.961819 2.459914 3.820614 4.778254 2.824772 1.412586 6.053400 6.283115 2.445378 0.000000 5.486429 2.844515 4.329670 5.311165 2.449965 2.449964 6.633326 6.869895 1.413879 1.413879 0.000000 2.819846 5.391157 3.971946 3.753164 6.214957 6.215371 2.540823 1.412800 7.579445 7.579782 8.180750 0.000000 3.898270 6.588562 5.193137 4.978820 7.382924 7.383485 3.707561 2.651111 8.738031 8.738502 9.346194 1.238461 0.000000 5.270769 8.025395 6.649709 6.437162 8.794057 8.794467 5.132633 4.119008 10.137813 10.138165 10.750802 2.706367 1.467915 0.000000 3.695547 2.911475 2.172759 1.092439 3.657300 3.655931 2.235019 3.406422 4.795204 4.794165 5.275904 4.727869 5.927135 7.364037 0.000000 3.708842 2.175733 2.728135 3.506233 1.095304 3.437382 4.540744 4.736653 2.181331 3.920065 3.444180 5.962358 7.088447 8.465605 3.730209 0.000000 3.710577 2.175725 2.728070 3.504885 3.437378 1.095303 4.540019 4.737127 3.920062 2.181333 3.444180 5.963106 7.089463 8.466337 3.727845 4.338261 0.000000 3.704845 4.793626 3.406107 2.238343 5.620322 5.619710 1.092221 2.178013 6.962828 6.962336 7.548543 2.874037 3.838757 5.133525 2.652011 5.410874 5.409750 0.000000 5.753072 3.449724 4.697221 5.589913 2.175377 3.920338 6.824634 7.048211 1.095573 3.439456 2.179697 8.306256 9.437283 10.810602 5.568019 2.509764 5.015624 7.700109 0.000000 5.754204 3.449726 4.697191 5.589073 3.920341 2.175380 6.824159 7.048541 3.439456 1.095574 2.179696 8.306804 9.438058 10.811189 5.566437 5.015628 2.509773 7.699325 4.346802 0.000000 6.545662 3.940103 5.425246 6.386650 3.442902 3.442901 7.722594 7.961813 2.180613 2.180614 1.095588 9.264226 10.420952 11.815707 6.293176 4.350256 4.350259 8.624992 2.512790 2.512789 0.000000 6.016379 8.652097 7.220657 6.814649 9.466614 9.402835 5.426954 4.635101 10.836894 10.781259 11.438302 3.267678 2.130703 1.105382 7.647176 9.137013 9.019483 5.206951 11.529160 11.436068 12.518574 0.000000 5.542552 8.354380 7.047790 6.977414 9.193775 8.993593 5.749914 4.631354 10.485028 10.310064 10.995626 3.273251 2.132750 1.105786 7.946421 8.959661 8.591885 5.855401 11.199777 10.907223 12.037921 1.785544 0.000000 5.669094 8.434978 7.096817 6.943187 9.052710 9.316593 5.677071 4.637722 10.391232 10.621755 11.112818 3.276867 2.136145 1.106030 7.879075 8.612923 9.098116 5.706655 10.973415 11.358974 12.164644 1.785745 1.785969 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H10S</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="-0.779612"
                                 y3="-0.832489"
                                 z3="-0.001628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.923991"
                                 y3="0.124899"
                                 z3="0.000296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.480225"
                                 y3="0.473393"
                                 z3="0.001172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.121212"
                                 y3="1.726144"
                                 z3="0.004028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.626819"
                                 y3="-0.043349"
                                 z3="1.223383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.62716"
                                 y3="-0.035543"
                                 z3="-1.223642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.557474"
                                 y3="1.701084"
                                 z3="0.004084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.109824"
                                 y3="0.419251"
                                 z3="0.001208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.004525"
                                 y3="-0.355319"
                                 z3="1.221749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.004863"
                                 y3="-0.347527"
                                 z3="-1.223617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.69721"
                                 y3="-0.507968"
                                 z3="-0.001337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.466222"
                                 y3="0.024048"
                                 z3="0.000276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.647607"
                                 y3="-0.34759"
                                 z3="-0.000434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-6.050129"
                                 y3="-0.780838"
                                 z3="-0.002232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.467921"
                                 y3="2.646112"
                                 z3="0.006091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.087378"
                                 y3="0.074666"
                                 z3="2.169304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.087965"
                                 y3="0.088467"
                                 z3="-2.168935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.183616"
                                 y3="2.596007"
                                 z3="0.006203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.535251"
                                 y3="-0.479249"
                                 z3="2.172144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.535851"
                                 y3="-0.465414"
                                 z3="-2.174636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.76554"
                                 y3="-0.750832"
                                 z3="-0.001963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-6.724328"
                                 y3="0.060233"
                                 z3="-0.247022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.22065"
                                 y3="-1.577235"
                                 z3="-0.750188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.351469"
                                 y3="-1.177054"
                                 z3="0.985447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 10 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.20409999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H10S/c1-2-6-12-9-10-13(14-12)11-7-4-3-5-8-11/h3-5,7-10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,11,9,10,12,5,6,7,4,2,8,3,1/E:(4,5)(7,8)/CRV:2.2,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:24SC3C3C3C3C3C3C3C3C3C3C2C2CHHHHHHHHHH/rB:;s1s2;s3;s2;s2;s4;s1s7;s5;s6;s9s10;s8;s12;s13;s4;s5;s6;s7;s9;s10;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2593128 0.2391019 0.2347867</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= 5886 NPrTT= 29726 LenC2= 5163 LenP2D= 17078.</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= 168 RedAO= T EigKep= 1.16D-03 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 159 159 159 159 159 MxSgAt= 24 MxSgA2= 24.</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">-898.315713097703</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.363901604533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048188506831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.557466695723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.193565091190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.566791834883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009325139159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.599215750490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032423915607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.601530914521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002315164032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.602149932473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000619017952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.602176525717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026593244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.602181448501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004922784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.602065193494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000116255007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.602064537984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000655510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.602065423080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000885096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.602065545608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000122528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.602065557916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.602065558602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.602065558714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.602065558728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-898.602065558719</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">-898.602065559</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">8.947987528715e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.744128588740e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.132296983357e+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=103289188.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105562 IEndB=      105562 NGot=   939524096 MDV=   838648229</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648229 LenY=   838619564</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=  14196 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 939523684 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=103190920.</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= 14196 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 8.04D-15 1.33D-09 XBig12= 7.06D+02 1.95D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 8.04D-15 1.33D-09 XBig12= 2.65D+02 3.41D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 8.04D-15 1.33D-09 XBig12= 1.00D+00 1.38D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 8.04D-15 1.33D-09 XBig12= 4.49D-04 2.86D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">59 vectors produced by pass 4 Test12= 8.04D-15 1.33D-09 XBig12= 1.24D-07 3.89D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 8.04D-15 1.33D-09 XBig12= 1.56D-11 5.81D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.04D-15 1.33D-09 XBig12= 2.14D-15 6.42D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 360 with 75 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 168.23 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">287.522 5.448 110.702 -0.214 -0.083 106.453</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">523.651 25.072 230.814 -0.613 -0.264 203.319</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">PT905.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-12T00:24:47.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-88.11213 -9.94783 -9.93741 -9.92672 -9.92081 -9.91593 -9.91212 -9.91157 -9.91153 -9.91121 -9.91117 -9.91049 -9.90917 -9.90903 -7.71343 -5.73544 -5.73067 -5.72494 -0.80714 -0.77943 -0.71958 -0.70113 -0.67889 -0.67199 -0.66276 -0.62405 -0.56261 -0.54952 -0.52916 -0.49615 -0.46886 -0.44900 -0.42110 -0.40852 -0.40574 -0.38681 -0.38613 -0.38413 -0.37727 -0.36783 -0.35751 -0.33741 -0.32452 -0.31356 -0.30668 -0.30122 -0.26114 -0.23459 -0.23195 -0.22658 -0.22336 -0.18695</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.06392 -0.05079 -0.04231 -0.01780 0.01215 0.01758 0.07729 0.08101 0.08447 0.09530 0.10433 0.12540 0.12789 0.13413 0.13843 0.14659 0.15440 0.15869 0.17550 0.18901 0.18937 0.20012 0.20305 0.20862 0.22088 0.23650 0.24154 0.24207 0.26036 0.26510 0.27180 0.28510 0.29032 0.29841 0.30170 0.30690 0.32623 0.33423 0.34161 0.35153 0.35412 0.35859 0.36287 0.37294 0.37851 0.38911 0.39453 0.41367 0.41858 0.42579 0.43608 0.44520 0.44976 0.45145 0.46682 0.47772 0.49993 0.51507 0.52461 0.52728 0.55961 0.57016 0.58567 0.59874 0.60209 0.61312 0.62164 0.63232 0.66411 0.66669 0.69626 0.72980 0.73700 0.79569 0.83817 0.86600 0.89178 0.91125 0.91438 0.93273 0.95167 0.95826 0.99327 1.01784 1.03057 1.03818 1.04125 1.08878 1.10639 1.15187 1.16773 1.17608 1.19478 1.23250 1.26453 1.29832 1.38753 1.48444 5.10071 5.12320 5.24449 7.51182 22.26935 22.35961 22.47589 22.54069 22.54704 22.58437 22.61476 22.65204 22.66402 22.67747 22.75297 22.77155 22.83320 191.78529</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">S C C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">0.207739 0.365058 -0.258698 -0.243146 -0.371940 -0.371951 -0.263651 -0.224223 -0.214295 -0.214309 -0.235674 0.073807 0.030822 -0.746612 0.260775 0.249748 0.249742 0.261239 0.229369 0.229368 0.230687 0.252203 0.252347 0.251594</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">S C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.207739 0.365058 -0.258698 0.017629 -0.122192 -0.122209 -0.002412 -0.224223 0.015074 0.015059 -0.004986 0.073807 0.030822 0.009532</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.22420834e-01 1.35288584e-01 -2.56515536e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.87522069e+02 5.44761258e+00 1.10701688e+02 -2.13945733e-01 -8.34308718e-02 1.06452947e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-57.0676 -42.7060 -15.5279 -3.3659 -0.0018 0.0006 0.0022 1.4459 43.1603</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="66">-57.0584 -42.4926 43.0291 50.9949 102.5633 110.9582 223.0312 239.9538 272.0317 301.0851 334.8508 398.8427 430.9743 446.3657 469.9729 527.3407 550.4283 579.4282 620.7934 621.5734 654.1941 690.8164 703.0005 769.8891 820.3293 853.0413 883.8027 900.2305 920.8130 937.5879 976.7228 988.4005 996.5158 1024.6476 1027.0149 1028.9043 1054.8726 1075.6557 1172.1672 1174.4908 1185.3066 1212.9190 1268.8509 1307.1685 1328.4001 1368.9834 1399.7984 1427.8061 1457.2328 1459.9649 1467.4696 1521.6757 1560.8894 1582.2706 1613.2230 2260.4026 2973.5018 3058.3880 3066.0572 3127.0013 3134.8354 3147.3311 3155.8005 3168.7066 3173.6810 3193.7287</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">4.4815 1.0182 5.4447 4.5366 4.8936 4.5896 4.8425 5.4728 5.4861 4.4765 5.6014 2.8322 6.9599 6.0907 6.4293 3.9246 5.8435 3.8248 8.4099 6.0629 6.3854 6.2825 1.7762 1.9250 1.2649 1.2421 4.7010 1.4050 1.9303 2.9880 1.3848 6.2266 1.3175 1.3836 2.0592 1.4165 1.5896 1.5976 1.0534 2.0397 1.1132 3.1208 2.1172 1.3700 3.5578 6.8031 1.2289 2.2156 1.0412 1.0411 2.4006 8.0296 6.3641 5.9789 6.4253 11.7720 1.0350 1.0983 1.0981 1.0846 1.0879 1.0928 1.0970 1.1018 1.0904 1.1002</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0086 0.0011 0.0059 0.0070 0.0303 0.0333 0.1419 0.1857 0.2392 0.2391 0.3700 0.2654 0.7617 0.7150 0.8367 0.6430 1.0431 0.7566 1.9096 1.3801 1.6101 1.7665 0.5172 0.6722 0.5015 0.5325 2.1635 0.6709 0.9643 1.5476 0.7784 3.5840 0.7709 0.8559 1.2797 0.8835 1.0422 1.0891 0.8528 1.6578 0.9215 2.7051 2.0083 1.3792 3.6991 7.5120 1.4187 2.6612 1.3027 1.3074 3.0459 10.9545 9.1355 8.8193 9.8521 35.4381 5.3919 6.0530 6.0821 6.2485 6.2992 6.3776 6.4367 6.5181 6.4707 6.6116</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">0.1975 0.0094 1.8318 1.6174 0.8276 1.4295 5.3244 1.1494 2.7348 2.5399 0.6412 0.0005 0.5343 0.0269 1.4268 6.3126 13.8873 0.6876 7.6511 0.3695 13.9878 2.9004 54.2296 44.7379 57.9243 0.0089 11.4883 0.0469 8.0165 8.0989 0.0002 2.8538 0.0795 6.2634 9.4607 6.8509 5.3316 8.8555 0.0021 34.9760 2.6597 4.3294 0.8229 0.2806 0.2863 0.0726 0.4181 8.1321 14.1430 13.7541 30.2996 7.1333 5.3373 1.3800 2.8576 12.3797 48.2145 12.7867 11.6978 1.0515 2.1963 20.8880 32.7261 23.8136 7.8788 3.0817</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">16 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="4752">0.00 0.00 0.15 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.20 -0.05 -0.20 0.00 0.05 0.20 0.00 0.00 0.00 -0.19 0.00 0.00 -0.02 -0.05 -0.20 0.00 0.05 0.20 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 -0.32 -0.09 -0.35 -0.01 0.09 0.35 0.00 0.00 0.00 -0.31 -0.09 -0.35 0.01 0.09 0.35 0.01 0.00 0.00 0.01 0.00 0.00 0.06 -0.01 0.01 0.04 0.01 -0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.02 0.00 -0.02 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.04 -0.13 -0.57 0.13 -0.40 0.39 -0.17 0.53 0.15 0.00 0.00 0.23 0.00 0.00 0.07 0.00 0.00 0.15 0.00 0.00 0.04 0.11 0.03 0.01 -0.11 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.11 0.03 -0.11 -0.11 -0.03 -0.11 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 -0.30 0.00 0.00 -0.04 0.20 0.06 0.05 -0.20 -0.06 0.05 0.00 0.00 -0.09 0.20 0.06 -0.16 -0.20 -0.06 -0.16 0.00 0.00 -0.26 0.03 0.01 -0.34 0.09 0.03 -0.36 -0.11 -0.04 -0.35 0.01 0.12 0.00 -0.01 0.08 0.00 0.00 0.13 0.00 0.00 0.13 0.00 -0.03 0.01 0.00 -0.02 0.01 0.00 -0.01 0.12 0.00 0.00 0.11 0.00 -0.06 -0.13 0.00 -0.06 -0.13 0.00 -0.08 -0.21 0.00 0.02 0.06 0.00 0.07 -0.09 0.00 0.13 -0.29 0.00 -0.01 0.13 0.00 -0.02 0.06 0.00 -0.01 0.06 0.00 -0.01 0.11 0.00 -0.07 -0.19 0.00 -0.07 -0.19 0.00 -0.10 -0.33 0.00 0.01 -0.40 -0.01 0.25 -0.32 0.01 0.19 -0.33 0.00 0.15 0.00 0.00 0.03 0.18 0.00 0.01 0.13 0.00 -0.12 0.07 0.00 0.01 0.12 0.00 0.01 0.12 0.00 -0.11 -0.09 0.00 0.02 -0.15 0.00 -0.03 -0.07 0.00 -0.03 -0.07 0.00 -0.06 -0.18 0.00 0.04 -0.22 0.00 -0.01 -0.07 0.00 -0.09 0.19 0.00 -0.22 0.14 0.00 0.02 0.17 0.00 0.02 0.17 0.00 -0.21 -0.16 0.00 -0.05 -0.14 0.00 -0.05 -0.14 0.00 -0.10 -0.36 0.00 0.08 0.32 0.01 -0.25 0.22 0.00 -0.16 0.25 0.00 0.00 0.00 0.03 0.00 0.00 -0.16 0.00 0.00 -0.18 0.00 0.00 -0.09 -0.10 0.02 -0.10 0.10 -0.02 -0.10 0.00 0.00 0.14 0.00 0.00 0.22 -0.10 0.02 0.02 0.10 -0.02 0.02 0.00 0.00 0.08 0.00 0.00 0.25 0.00 0.00 0.11 0.00 0.00 -0.21 0.00 0.00 -0.16 -0.18 0.05 -0.15 0.18 -0.04 -0.15 0.00 0.00 0.21 -0.18 0.04 0.07 0.18 -0.04 0.07 0.00 0.00 0.17 0.06 0.02 -0.31 0.17 0.06 -0.31 -0.23 -0.07 -0.31 0.00 0.00 -0.14 0.00 0.00 0.14 0.00 0.00 0.06 0.00 0.00 -0.10 0.07 -0.02 0.11 -0.07 0.02 0.11 0.00 0.00 -0.17 0.00 0.00 -0.07 0.08 -0.01 0.00 -0.08 0.01 0.00 0.00 0.00 -0.04 0.00 0.00 0.19 0.00 0.00 0.35 0.00 0.00 -0.13 0.00 0.00 -0.09 0.14 -0.03 0.15 -0.13 0.03 0.15 0.00 0.00 -0.19 0.14 -0.02 -0.03 -0.14 0.02 -0.03 0.00 0.00 -0.11 0.09 0.03 -0.29 0.28 0.09 -0.30 -0.37 -0.12 -0.30 -0.10 -0.04 0.00 0.11 0.10 0.00 0.02 -0.04 0.00 -0.04 -0.06 0.00 0.18 0.14 -0.02 0.18 0.14 0.02 -0.05 -0.03 0.00 -0.12 0.00 0.00 0.15 -0.01 -0.01 0.15 -0.01 0.01 0.14 -0.19 0.00 -0.17 0.09 0.00 -0.19 0.14 0.00 -0.13 -0.11 0.00 -0.06 -0.05 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