<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000005720</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</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="1.8980"
                        y3="-2.1355"
                        z3="0.6683"/>
                  <atom elementType="O" id="a2" x3="1.9272" y3="2.2508" z3="1.8638"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.1195"
                        y3="1.5343"
                        z3="-1.1871"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.8673"
                        y3="1.7844"
                        z3="-1.2168"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.2639"
                        y3="-0.4597"
                        z3="1.0793"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.4015"
                        y3="-0.7422"
                        z3="-0.0415"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.7960"
                        y3="-0.2771"
                        z3="-0.2924"/>
                  <atom elementType="C" id="a8" x3="0.6083" y3="0.2947" z3="2.0457"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.2142"
                        y3="-1.6039"
                        z3="0.4229"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.5766"
                        y3="-0.0329"
                        z3="0.8319"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.9241"
                        y3="-1.8852"
                        z3="-0.6773"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.7032"
                        y3="1.1238"
                        z3="1.4147"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.6185"
                        y3="-2.3170"
                        z3="-0.4475"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.5728"
                        y3="0.6130"
                        z3="0.3017"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.7367"
                        y3="-0.7364"
                        z3="-0.0689"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.6837"
                        y3="-0.2523"
                        z3="0.9685"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.8515"
                        y3="1.1094"
                        z3="-0.9438"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.3005"
                        y3="1.5986"
                        z3="-0.3952"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.6285"
                        y3="-1.0587"
                        z3="-1.1105"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.1733"
                        y3="1.2611"
                        z3="-1.4297"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.3398"
                        y3="-0.0689"
                        z3="-1.7859"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.2688"
                        y3="-0.9562"
                        z3="-1.0153"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.0237"
                        y3="0.9835"
                        z3="2.6227"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.0494"
                        y3="-0.3769"
                        z3="2.7916"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.9506"
                        y3="0.8569"
                        z3="1.3337"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.5536"
                        y3="-2.4502"
                        z3="-1.3596"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.2597"
                        y3="-3.2055"
                        z3="-0.9615"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.6402"
                        y3="-1.2141"
                        z3="1.4915"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.3689"
                        y3="0.5287"
                        z3="1.6697"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.7315"
                        y3="-0.0604"
                        z3="0.7132"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.1998"
                        y3="2.6535"
                        z3="-0.1484"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.7777"
                        y3="-2.0931"
                        z3="-1.4161"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.7223"
                        y3="2.0385"
                        z3="-1.9527"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.0194"
                        y3="-0.3386"
                        z3="-2.5887"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.1336"
                        y3="2.4245"
                        z3="-1.5990"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <formula concise="C 17 H 14 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.2450999999998</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/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10,19H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,20,21,18,19,11,13,10,8,7,6,5,14,12,9,15,17,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:35SO1OO1C3C3CCC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s5;s1s5;s5s6;s6;s2s8;s9s11;s12;s1s14;s7;s3s4s7;s14;s15;s18;s19s20;s7;s8;s8;s10;s11;s13;s16;s16;s16;s18;s19;s20;s21;s3;/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-26173.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=000005720.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000005720</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 12 13 14 14 15 16 16 16 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">9 15 12 17 35 17 8 9 10 7 10 11 16 17 22 12 23 24 13 25 13 26 14 27 15 18 19 28 29 30 20 31 21 32 21 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.7827 1.7901 1.2337 1.3592 0.981 1.2243 1.5046 1.4031 1.4023 1.4913 1.3951 1.3923 1.5422 1.5329 1.0988 1.5114 1.0985 1.0963 1.3998 1.0879 1.3942 1.0868 1.502 1.0874 1.4089 1.4095 1.4086 1.0957 1.0958 1.0954 1.3949 1.0881 1.3935 1.0889 1.3869 1.0859 1.0859</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="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">9 17 8 8 9 7 7 10 6 6 6 16 16 17 5 5 5 12 12 23 1 1 5 5 5 6 6 6 13 2 2 8 9 9 11 12 12 15 1 1 14 7 7 7 28 28 29 3 3 4 14 14 20 15 15 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">15 35 9 10 10 10 11 11 16 17 22 17 22 22 12 23 24 23 24 24 5 13 13 6 25 25 13 26 26 8 14 14 11 27 27 15 18 18 14 19 19 28 29 30 29 30 30 4 7 7 20 31 31 21 32 32 21 33 33 20 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">98.7878 111.8537 120.7867 120.2222 118.9882 119.9778 119.9886 120.0335 113.9351 112.7957 108.6815 108.1823 107.4672 105.2997 115.2669 108.5568 111.2891 106.9834 109.1847 104.9641 120.0415 119.7058 120.24 120.6097 119.3 120.0892 120.0042 120.9895 119.0057 118.7293 118.3795 122.836 120.1169 120.9233 118.9568 126.0144 115.3091 118.6596 125.8549 114.9817 119.1632 110.6888 111.6711 111.2753 107.9867 107.6386 107.4023 122.5259 113.1153 124.3572 121.3679 121.1998 117.432 121.2687 120.774 117.9563 119.8414 120.0183 120.1402 119.696 120.0917 120.2121</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="91">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">15 15 9 9 35 35 9 9 9 10 10 10 8 8 10 10 8 8 9 9 10 10 10 11 11 11 7 7 11 11 7 7 10 10 6 6 6 17 17 17 22 22 22 6 6 16 16 22 22 5 5 23 23 24 24 1 1 5 5 6 6 26 26 2 2 8 8 12 12 18 18 12 12 15 15 1 1 14 14 14 14 31 31 15 15 32 32 18 18 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">9 9 15 15 17 17 8 8 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 10 10 10 10 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">5 13 14 19 4 7 12 23 24 12 23 24 1 13 1 13 6 25 6 25 16 17 22 16 17 22 5 25 5 25 13 26 13 26 28 29 30 28 29 30 28 29 30 3 4 3 4 3 4 2 14 2 14 2 14 11 27 11 27 9 27 9 27 15 18 15 18 1 19 1 19 20 31 20 31 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">-65.0002 113.7046 55.9269 -123.9218 0.1255 179.6823 74.0654 -165.9904 -50.9579 -106.5556 13.3886 128.4211 -2.9635 178.3386 177.6499 -1.048 -178.6677 0.9607 0.7224 -179.6492 -61.1196 62.7202 179.0953 118.7786 -117.3815 -1.0064 179.8878 0.2623 -0.0105 -179.6359 179.7183 0.0252 -0.3835 179.9234 -51.3069 69.041 -170.9528 -177.6034 -57.2554 62.7507 69.1611 -170.491 -50.4848 179.4098 -1.0429 -53.6316 125.9157 61.0385 -119.4141 138.284 -44.4628 17.4794 -165.2674 -95.6076 81.6457 -178.0342 1.3349 0.6681 -179.9628 0.0555 -179.326 179.7547 0.3732 160.3164 -18.1624 -16.946 164.5752 2.3505 -177.8065 -179.2167 0.6262 178.3465 -1.8708 -0.2512 179.5314 179.2919 -0.3366 -0.5677 179.8039 -0.2066 179.9334 -179.9971 0.1429 0.11 -179.7558 179.7486 -0.1172 0.278 -179.8564 -179.8622 0.0035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">200</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12561 NPrTT= 64028 LenC2= 10972 LenP2D= 35061.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 246 RedAO= T EigKep= 4.68D-04 NBF= 246</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 19 out of a maximum of 200</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="99">0.00136 0.00216 0.00248 0.00389 0.01282 0.01460 0.01563 0.01631 0.01733 0.01831 0.01937 0.02051 0.02074 0.02078 0.02108 0.02119 0.02136 0.02175 0.02176 0.02194 0.02200 0.02228 0.02264 0.02869 0.03556 0.04087 0.04898 0.04961 0.05507 0.05554 0.06320 0.06393 0.07681 0.09638 0.10666 0.14830 0.14961 0.15816 0.15981 0.15997 0.15999 0.16004 0.16016 0.16039 0.16080 0.16195 0.16225 0.16780 0.18086 0.19616 0.20718 0.21966 0.22483 0.22620 0.23343 0.23584 0.24173 0.24621 0.24930 0.25165 0.25397 0.25832 0.26207 0.26923 0.28481 0.29943 0.30732 0.30973 0.31915 0.33890 0.33963 0.34125 0.34205 0.34228 0.34257 0.34648 0.34953 0.35045 0.35131 0.35202 0.35290 0.35364 0.35399 0.39387 0.40946 0.41605 0.41955 0.43703 0.45008 0.45188 0.45773 0.45994 0.46335 0.47054 0.47599 0.49152 0.51492 0.86954 0.89987</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.49108744D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00150181 0.00000099</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000049 0.00000013</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="190">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="190">3.48092 3.49555 2.39279 2.64750 1.88301 2.36266 2.86930 2.67699 2.67210 2.90345 2.67835 2.67596 2.93051 2.88692 2.08508 2.89873 2.08156 2.09550 2.66453 2.07197 2.66888 2.07122 2.84874 2.06818 2.70032 2.69877 2.68124 2.08523 2.08405 2.08737 2.65195 2.06912 2.66168 2.06938 2.67621 2.06891 2.07006 1.81612 1.90746 2.08511 2.12629 2.07162 2.10989 2.09376 2.07903 1.94962 1.91358 1.89083 1.92004 1.91680 1.87108 1.93763 1.93850 1.90291 1.86422 1.90776 1.91237 2.09370 2.07471 2.11313 2.11304 2.07816 2.09197 2.10392 2.09213 2.08703 2.08087 2.09969 2.10223 2.08535 2.09433 2.10339 2.21471 2.01100 2.05652 2.21620 1.97295 2.09386 1.91921 1.93049 1.93568 1.89695 1.89560 1.88492 2.13176 1.94299 2.20835 2.13024 2.03523 2.11759 2.11025 2.07907 2.09356 2.08373 2.09847 2.10099 2.09095 2.08779 2.10423 -1.06112 2.14152 0.69718 -2.46461 0.04062 -3.08836 1.36544 -2.84624 -0.73726 -1.75661 0.31490 2.42388 0.05703 3.13621 -3.10350 -0.02432 -3.13550 0.01048 0.02549 -3.11171 -1.17490 0.95816 2.99476 1.93221 -2.21791 -0.18131 3.09558 -0.05044 -0.01182 3.12534 -3.11128 0.04532 -0.00356 -3.13015 -0.98477 1.11052 -3.08171 -3.11413 -1.01883 1.07213 1.11359 -3.07429 -0.98334 1.67102 -1.45729 -2.46156 0.69331 -0.37798 2.77689 1.89674 -1.27498 -0.21901 2.89245 -2.28663 0.82484 3.08931 -0.06830 0.00946 3.13504 0.00472 -3.12077 3.13135 0.00586 -3.03347 0.15662 0.13858 -2.95452 0.06661 -3.05352 -3.12460 0.03845 3.06189 -0.06271 -0.03585 3.12274 -3.13450 0.03335 -0.01154 -3.12687 0.00534 -3.13369 3.12914 -0.00989 -0.01987 -3.13940 3.09525 -0.02428 0.02294 -3.14093 -3.12122 -0.00190</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="190">-0.00002 -0.00002 0.00002 -0.00014 -0.00001 0.00010 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="190">-0.00010 -0.00008 0.00002 -0.00041 0.00000 0.00022 0.00000 0.00005 -0.00005 -0.00003 0.00001 0.00004 0.00000 -0.00007 0.00005 0.00010 -0.00001 -0.00001 0.00005 0.00001 -0.00003 0.00001 -0.00010 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00035 -0.00008 -0.00008 0.00008 0.00001 -0.00002 0.00005 -0.00003 0.00009 -0.00022 0.00002 0.00001 -0.00001 0.00011 -0.00019 0.00005 0.00001 -0.00004 0.00008 0.00008 0.00016 -0.00015 -0.00003 0.00003 0.00002 -0.00005 0.00002 -0.00004 0.00002 -0.00001 0.00004 -0.00004 0.00001 -0.00003 0.00002 -0.00005 0.00002 0.00004 0.00005 -0.00002 -0.00002 -0.00010 0.00000 -0.00005 0.00006 0.00010 -0.00001 0.00011 0.00022 -0.00032 -0.00002 -0.00005 0.00007 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00004 0.00000 0.00033 0.00060 -0.00112 -0.00077 0.00006 0.00017 -0.00028 -0.00042 -0.00028 -0.00017 -0.00031 -0.00016 0.00040 0.00011 0.00029 0.00000 -0.00006 -0.00007 0.00005 0.00004 0.00056 0.00048 0.00051 0.00068 0.00060 0.00063 0.00004 0.00005 -0.00008 -0.00007 -0.00006 -0.00009 0.00006 0.00003 -0.00010 -0.00008 -0.00013 0.00011 0.00013 0.00008 -0.00003 -0.00001 -0.00005 0.00079 0.00091 0.00076 0.00088 0.00082 0.00094 -0.00088 -0.00107 -0.00081 -0.00100 -0.00093 -0.00112 -0.00030 -0.00031 -0.00002 -0.00004 -0.00001 0.00001 0.00002 0.00003 0.00082 0.00079 0.00102 0.00099 0.00034 -0.00003 0.00037 0.00000 -0.00005 -0.00005 -0.00007 -0.00008 -0.00023 -0.00024 0.00010 0.00008 0.00006 0.00000 0.00006 0.00000 -0.00011 -0.00009 -0.00010 -0.00008 0.00004 0.00002 0.00009 0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="190">-0.00005 -0.00004 0.00000 -0.00007 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00007 -0.00001 -0.00003 -0.00007 0.00010 -0.00001 0.00001 0.00001 -0.00004 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00004 0.00004 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00014 0.00029 -0.00003 0.00004 -0.00001 -0.00004 0.00002 0.00003 0.00002 -0.00005 -0.00007 0.00010 -0.00006 0.00007 -0.00018 -0.00005 0.00009 0.00001 0.00014 -0.00001 0.00005 -0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 -0.00004 0.00008 -0.00004 0.00000 0.00002 -0.00002 -0.00005 0.00006 -0.00002 0.00004 -0.00006 0.00002 0.00008 0.00004 -0.00001 -0.00003 -0.00008 0.00000 -0.00011 0.00008 0.00003 0.00000 0.00004 -0.00004 -0.00001 0.00005 -0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00018 0.00023 -0.00043 -0.00067 -0.00021 -0.00001 0.00002 -0.00011 -0.00010 -0.00004 -0.00017 -0.00016 0.00006 0.00001 0.00012 0.00006 0.00000 0.00019 -0.00006 0.00013 0.00058 0.00068 0.00069 0.00070 0.00080 0.00081 0.00010 -0.00009 -0.00002 -0.00021 -0.00002 -0.00008 0.00009 0.00003 0.00027 0.00031 0.00033 0.00026 0.00030 0.00032 0.00016 0.00019 0.00021 -0.00038 -0.00017 -0.00032 -0.00012 -0.00030 -0.00009 -0.00085 -0.00061 -0.00069 -0.00045 -0.00076 -0.00052 -0.00004 -0.00010 0.00001 -0.00005 -0.00009 -0.00003 -0.00003 0.00003 0.00086 0.00102 0.00062 0.00078 0.00002 0.00027 -0.00014 0.00011 -0.00018 -0.00017 -0.00004 -0.00002 0.00010 0.00011 -0.00012 -0.00011 -0.00003 0.00003 -0.00005 0.00002 0.00005 0.00004 0.00004 0.00003 0.00003 0.00004 -0.00003 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="190">-0.00014 -0.00012 0.00002 -0.00048 0.00000 0.00021 -0.00001 0.00002 -0.00003 0.00004 0.00000 0.00001 -0.00007 0.00004 0.00004 0.00012 0.00001 -0.00004 0.00005 -0.00001 -0.00001 0.00001 -0.00011 0.00000 -0.00002 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00049 0.00021 -0.00011 0.00012 0.00000 -0.00006 0.00007 0.00000 0.00011 -0.00027 -0.00005 0.00011 -0.00007 0.00018 -0.00037 0.00000 0.00011 -0.00003 0.00022 0.00007 0.00021 -0.00021 -0.00002 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00002 -0.00004 0.00013 -0.00008 0.00001 -0.00001 0.00000 -0.00010 0.00007 0.00002 0.00009 -0.00009 0.00000 -0.00001 0.00004 -0.00006 0.00003 0.00002 -0.00001 -0.00001 0.00029 -0.00029 -0.00002 0.00000 0.00003 -0.00003 0.00006 -0.00004 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00051 0.00083 -0.00155 -0.00144 -0.00015 0.00016 -0.00026 -0.00054 -0.00038 -0.00021 -0.00048 -0.00032 0.00046 0.00012 0.00041 0.00007 -0.00007 0.00012 -0.00001 0.00017 0.00114 0.00116 0.00120 0.00138 0.00140 0.00144 0.00014 -0.00004 -0.00010 -0.00028 -0.00008 -0.00017 0.00015 0.00006 0.00017 0.00023 0.00020 0.00037 0.00043 0.00040 0.00013 0.00018 0.00016 0.00042 0.00074 0.00044 0.00076 0.00052 0.00085 -0.00173 -0.00169 -0.00150 -0.00145 -0.00169 -0.00164 -0.00034 -0.00041 -0.00002 -0.00009 -0.00009 -0.00002 -0.00001 0.00007 0.00168 0.00181 0.00164 0.00177 0.00035 0.00024 0.00022 0.00011 -0.00023 -0.00022 -0.00011 -0.00010 -0.00012 -0.00013 -0.00002 -0.00003 0.00002 0.00003 0.00001 0.00002 -0.00007 -0.00006 -0.00006 -0.00005 0.00007 0.00006 0.00006 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="190">3.48078 3.49543 2.39282 2.64702 1.88300 2.36287 2.86929 2.67701 2.67208 2.90349 2.67835 2.67597 2.93043 2.88696 2.08512 2.89885 2.08157 2.09546 2.66458 2.07196 2.66888 2.07122 2.84862 2.06818 2.70030 2.69880 2.68127 2.08524 2.08405 2.08736 2.65194 2.06912 2.66167 2.06939 2.67623 2.06891 2.07007 1.81661 1.90767 2.08500 2.12640 2.07162 2.10983 2.09382 2.07903 1.94973 1.91331 1.89077 1.92015 1.91673 1.87126 1.93726 1.93850 1.90301 1.86419 1.90798 1.91244 2.09391 2.07449 2.11311 2.11306 2.07818 2.09194 2.10391 2.09213 2.08705 2.08083 2.09982 2.10215 2.08536 2.09432 2.10340 2.21461 2.01107 2.05654 2.21629 1.97286 2.09386 1.91919 1.93053 1.93562 1.89698 1.89561 1.88491 2.13176 1.94329 2.20806 2.13022 2.03522 2.11762 2.11023 2.07914 2.09352 2.08372 2.09848 2.10098 2.09098 2.08776 2.10423 -1.06061 2.14235 0.69563 -2.46605 0.04048 -3.08820 1.36517 -2.84678 -0.73764 -1.75681 0.31442 2.42356 0.05749 3.13633 -3.10309 -0.02425 -3.13557 0.01060 0.02548 -3.11153 -1.17376 0.95932 2.99596 1.93359 -2.21651 -0.17987 3.09572 -0.05048 -0.01192 3.12506 -3.11137 0.04514 -0.00341 -3.13009 -0.98460 1.11075 -3.08150 -3.11375 -1.01840 1.07253 1.11372 -3.07411 -0.98318 1.67143 -1.45655 -2.46112 0.69407 -0.37746 2.77774 1.89500 -1.27667 -0.22052 2.89100 -2.28832 0.82320 3.08897 -0.06871 0.00945 3.13495 0.00463 -3.12079 3.13134 0.00593 -3.03178 0.15844 0.14022 -2.95275 0.06696 -3.05328 -3.12437 0.03857 3.06166 -0.06293 -0.03596 3.12264 -3.13463 0.03321 -0.01156 -3.12691 0.00536 -3.13366 3.12915 -0.00987 -0.01994 -3.13946 3.09519 -0.02433 0.02301 -3.14087 -3.12116 -0.00186</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">0.000136 0.000014 0.005494 0.001501</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.447706e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 12 13 14 14 15 16 16 16 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">9 15 12 17 35 17 8 9 10 7 10 11 16 17 22 12 23 24 13 25 13 26 14 27 15 18 19 28 29 30 20 31 21 32 21 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.842 1.8498 1.2662 1.401 0.9964 1.2503 1.5184 1.4166 1.414 1.5364 1.4173 1.4161 1.5508 1.5277 1.1034 1.5339 1.1015 1.1089 1.41 1.0964 1.4123 1.096 1.5075 1.0944 1.4289 1.4281 1.4189 1.1035 1.1028 1.1046 1.4034 1.0949 1.4085 1.0951 1.4162 1.0948 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">9 17 8 8 9 7 7 10 6 6 6 16 16 17 5 5 5 12 12 23 1 1 5 5 5 6 6 6 13 2 2 8 9 9 11 12 12 15 1 1 14 7 7 7 28 28 29 3 3 4 14 14 20 15 15 21 18 18 21 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">15 35 9 10 10 10 11 11 16 17 22 17 22 22 12 23 24 23 24 24 5 13 13 6 25 25 13 26 26 8 14 14 11 27 27 15 18 18 14 19 19 28 29 30 29 30 30 4 7 7 20 31 31 21 32 32 21 33 33 20 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">104.0558 109.2896 119.4683 121.8274 118.6951 120.8878 119.9634 119.1198 111.705 109.6402 108.3365 110.0102 109.8248 107.205 111.0179 111.0678 109.0285 106.8119 109.3067 109.5708 119.9603 118.8719 121.0732 121.0683 119.07 119.8612 120.5457 119.8705 119.5782 119.2252 120.3034 120.4487 119.4818 119.9962 120.5156 126.8935 115.2217 117.8297 126.979 113.0415 119.9695 109.9623 110.6089 110.9064 108.6873 108.6097 107.9978 122.1411 111.3253 126.5291 122.0539 116.6099 121.3289 120.9086 119.1221 119.9523 119.3888 120.2333 120.3778 119.8028 119.6213 120.5637</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">15 15 9 9 35 35 9 9 9 10 10 10 8 8 10 10 8 8 9 9 10 10 10 11 11 11 7 7 11 11 7 7 10 10 6 6 6 17 17 17 22 22 22 6 6 16 16 22 22 5 5 23 23 24 24 1 1 5 5 6 6 26 26 2 2 8 8 12 12 18 18 12 12 15 15 1 1 14 14 14 14 31 31 15 15 32 32 18 18 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">9 9 15 15 17 17 8 8 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 10 10 10 10 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">5 13 14 19 4 7 12 23 24 12 23 24 1 13 1 13 6 25 6 25 16 17 22 16 17 22 5 25 5 25 13 26 13 26 28 29 30 28 29 30 28 29 30 3 4 3 4 3 4 2 14 2 14 2 14 11 27 11 27 9 27 9 27 15 18 15 18 1 19 1 19 20 31 20 31 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">-60.7976 122.6998 39.9455 -141.2119 2.3276 -176.9502 78.2337 -163.0775 -42.2421 -100.6463 18.0425 138.8779 3.2674 179.6915 -177.8174 -1.3934 -179.6511 0.6007 1.4606 -178.2876 -67.3169 54.8985 171.5871 110.7076 -127.077 -10.3884 177.3636 -2.8901 -0.6773 179.069 -178.2635 2.5964 -0.2041 -179.3442 -56.4234 63.6283 -176.5688 -178.4263 -58.3745 61.4284 63.8042 -176.144 -56.3411 95.7422 -83.4968 -141.0371 39.7239 -21.6567 159.1043 108.675 -73.0511 -12.5486 165.7253 -131.0141 47.2598 177.0044 -3.9134 0.5422 179.6244 0.2704 -178.8069 179.4131 0.3357 -173.8049 8.9738 7.9399 -169.2813 3.8165 -174.9541 -179.0262 2.2032 175.4333 -3.5928 -2.0539 178.92 -179.5938 1.9106 -0.6611 -179.1567 0.3059 -179.5473 179.2866 -0.5666 -1.1387 -179.8744 177.3445 -1.3912 1.3143 -179.9621 -178.8327</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.8980"
                                 y3="-2.1355"
                                 z3="0.6683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.9272" y3="2.2508" z3="1.8638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.1195"
                                 y3="1.5343"
                                 z3="-1.1871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.8673"
                                 y3="1.7844"
                                 z3="-1.2168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.2639"
                                 y3="-0.4597"
                                 z3="1.0793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.4015"
                                 y3="-0.7422"
                                 z3="-0.0415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.7960"
                                 y3="-0.2771"
                                 z3="-0.2924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="0.6083" y3="0.2947" z3="2.0457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.2142"
                                 y3="-1.6039"
                                 z3="0.4229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.5766"
                                 y3="-0.0329"
                                 z3="0.8319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.9241"
                                 y3="-1.8852"
                                 z3="-0.6773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.7032"
                                 y3="1.1238"
                                 z3="1.4147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.6185"
                                 y3="-2.3170"
                                 z3="-0.4475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.5728"
                                 y3="0.6130"
                                 z3="0.3017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.7367"
                                 y3="-0.7364"
                                 z3="-0.0689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.6837"
                                 y3="-0.2523"
                                 z3="0.9685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.8515"
                                 y3="1.1094"
                                 z3="-0.9438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.3005"
                                 y3="1.5986"
                                 z3="-0.3952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.6285"
                                 y3="-1.0587"
                                 z3="-1.1105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.1733"
                                 y3="1.2611"
                                 z3="-1.4297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.3398"
                                 y3="-0.0689"
                                 z3="-1.7859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.2688"
                                 y3="-0.9562"
                                 z3="-1.0153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.0237"
                                 y3="0.9835"
                                 z3="2.6227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.0494"
                                 y3="-0.3769"
                                 z3="2.7916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.9506"
                                 y3="0.8569"
                                 z3="1.3337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.5536"
                                 y3="-2.4502"
                                 z3="-1.3596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.2597"
                                 y3="-3.2055"
                                 z3="-0.9615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.6402"
                                 y3="-1.2141"
                                 z3="1.4915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.3689"
                                 y3="0.5287"
                                 z3="1.6697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.7315"
                                 y3="-0.0604"
                                 z3="0.7132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.1998"
                                 y3="2.6535"
                                 z3="-0.1484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.7777"
                                 y3="-2.0931"
                                 z3="-1.4161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.7223"
                                 y3="2.0385"
                                 z3="-1.9527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.0194"
                                 y3="-0.3386"
                                 z3="-2.5887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.1336"
                                 y3="2.4245"
                                 z3="-1.5990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 14 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.2450999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10,19H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,20,21,18,19,11,13,10,8,7,6,5,14,12,9,15,17,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:35SO1OO1C3C3CCC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s5;s1s5;s5s6;s6;s2s8;s9s11;s12;s1s14;s7;s3s4s7;s14;s15;s18;s19s20;s7;s8;s8;s10;s11;s13;s16;s16;s16;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.546394 0.000000 8.133588 7.712156 0.000000 6.451922 5.717942 2.266239 0.000000 2.766051 3.572558 5.717469 4.133491 0.000000 4.575019 5.596951 3.725906 2.825245 2.430089 0.000000 6.066155 6.617741 2.415225 2.442700 3.793499 1.491274 0.000000 3.076756 2.366202 6.692929 4.994288 1.504587 3.806634 5.019116 0.000000 1.782695 4.457496 6.394432 4.864652 1.403080 2.792862 4.284128 2.528533 0.000000 4.064546 4.307751 4.368594 3.027484 1.402336 1.395132 2.499884 2.520798 2.417082 0.000000 4.059771 6.196466 4.707808 3.827094 2.806057 1.392337 2.497628 4.310423 2.421135 2.414427 0.000000 3.349343 1.233692 7.313488 5.315135 2.547439 4.738252 5.926037 1.511415 3.262075 3.526287 5.156341 0.000000 2.758754 5.717298 5.969801 4.740296 2.430313 2.413280 3.779121 3.813405 1.399820 2.787819 1.394220 4.549416 0.000000 2.853770 2.353581 7.889030 5.768250 3.130849 5.167012 6.458084 2.646150 3.239186 4.232708 5.236559 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5204891 0.1687221 0.1561011</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="246">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="246">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="246">0.74101 1.22738 0.97757 1.00682 1.07219 0.88025 1.79026 1.79855 1.80873 0.21174 0.21067 0.20904 0.60206 0.70585 0.83473 0.24293 0.55000 0.83911 1.13248 0.85919 0.97424 0.85658 1.18729 1.06642 1.13577 0.39053 0.22383 0.37293 1.13227 0.85946 0.94968 0.86978 1.14025 1.10877 1.23176 0.33977 0.30593 0.46100 1.13249 0.85919 0.97558 0.84050 1.15543 1.19057 1.05148 0.29409 0.34259 0.35853 1.17435 0.81382 0.75532 0.37615 0.90712 0.86682 0.82844 -0.16099 -0.09441 0.02550 1.17433 0.81393 0.75748 0.35043 0.89356 0.88496 0.84003 -0.15975 -0.13750 -0.02723 1.17422 0.81396 0.72282 0.65429 0.90516 0.87364 0.89317 0.07506 0.14723 0.11872 1.17416 0.81404 0.72139 0.72801 0.89946 0.93097 0.90266 0.17934 0.20615 0.16895 1.17433 0.81383 0.73847 0.62639 0.84893 0.89563 0.87300 0.08446 0.14575 0.21499 1.17432 0.81383 0.75162 0.56326 0.90870 0.88950 0.84219 0.15390 0.23652 0.22368 1.17434 0.81399 0.75211 0.55203 0.91436 0.88360 0.84201 0.17123 0.16148 0.22440 1.17459 0.81372 0.79579 0.32558 0.81945 0.84493 0.81558 0.09214 0.08074 0.10192 1.17437 0.81398 0.75504 0.51429 0.91098 0.89217 0.82414 -0.04761 0.22119 0.15575 1.17433 0.81377 0.75366 0.45477 0.84646 0.91302 0.86125 0.07492 -0.31809 0.07103 1.17437 0.81375 0.74117 0.65643 0.85352 0.89109 0.85239 0.18313 0.01255 0.20087 1.17422 0.81432 0.72624 0.69850 0.91290 0.93720 0.87090 0.19720 0.23262 0.14406 1.17461 0.81391 0.80791 0.21748 0.80318 0.89341 0.75730 0.06549 0.13064 0.18283 1.17438 0.81398 0.75786 0.54019 0.81201 0.96158 0.84472 0.12875 0.19407 0.11303 1.17437 0.81400 0.75640 0.50925 0.83548 0.95119 0.83784 0.07515 0.20189 0.08088 1.17436 0.81410 0.75521 0.52082 0.83766 0.93567 0.85895 0.16928 0.04452 0.12937 1.17440 0.81408 0.76018 0.50675 0.83169 0.92874 0.86179 0.18995 -0.02815 0.18494 0.51549 0.22905 0.51136 0.23490 0.50522 0.22151 0.51912 0.22944 0.52016 0.23474 0.51814 0.22405 0.51278 0.25189 0.51469 0.26327 0.51168 0.23580 0.51314 0.20393 0.51695 0.22446 0.51975 0.23822 0.51958 0.23859 0.47660 0.14029</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.5483 -1.7255 -2.0688</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7083</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.2456 -128.4089 -125.7525</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.9820 -8.2589 -1.9786</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.5567 -7.6065 -4.9502 -4.9820 -8.2589 -1.9786</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-46.0890 45.0654 -23.2671 -40.0239 47.4071 -71.6647 -11.7890 7.6263 -44.8224 -5.5736</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6531.0922 -1630.1204 -1068.7721 -82.1771 -97.8957 4.9269 -16.1228 0.5752 -4.6245 -1221.1999 -1191.0963 -465.7403 -91.9576 1.4025 -27.9714</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="1.792905"
                                 y3="-2.129601"
                                 z3="0.353845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.374332"
                                 y3="2.525973"
                                 z3="0.988711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.400459"
                                 y3="1.33512"
                                 z3="-1.869539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.106237"
                                 y3="2.194961"
                                 z3="0.266767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.363406"
                                 y3="-0.386151"
                                 z3="0.916706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.630387"
                                 y3="-0.685513"
                                 z3="-0.00411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.106262"
                                 y3="-0.264987"
                                 z3="-0.078889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.635242"
                                 y3="0.362903"
                                 z3="1.781034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.062715"
                                 y3="-1.520914"
                                 z3="0.183562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.709857"
                                 y3="0.030119"
                                 z3="0.801675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.183293"
                                 y3="-1.826555"
                                 z3="-0.713581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.5296"
                                 y3="1.270817"
                                 z3="0.927337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.83746"
                                 y3="-2.245384"
                                 z3="-0.62449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.607283"
                                 y3="0.679452"
                                 z3="0.054754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.827982"
                                 y3="-0.706224"
                                 z3="-0.215587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.835043"
                                 y3="-0.487138"
                                 z3="1.271805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.201599"
                                 y3="1.203543"
                                 z3="-0.488984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.523758"
                                 y3="1.621845"
                                 z3="-0.503381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.955797"
                                 y3="-1.10906"
                                 z3="-0.976442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.636271"
                                 y3="1.221034"
                                 z3="-1.259067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.861827"
                                 y3="-0.158556"
                                 z3="-1.485879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.596305"
                                 y3="-0.857341"
                                 z3="-0.870354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.121492"
                                 y3="1.013089"
                                 z3="2.506746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.267139"
                                 y3="-0.370584"
                                 z3="2.321722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.039246"
                                 y3="0.924225"
                                 z3="1.344131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.882099"
                                 y3="-2.38283"
                                 z3="-1.348822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.487858"
                                 y3="-3.115849"
                                 z3="-1.188276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.741578"
                                 y3="-1.542191"
                                 z3="1.581232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.398831"
                                 y3="0.151614"
                                 z3="2.057903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.907906"
                                 y3="-0.238572"
                                 z3="1.186361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.325448"
                                 y3="2.679061"
                                 z3="-0.298834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.103943"
                                 y3="-2.173405"
                                 z3="-1.18716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.324049"
                                 y3="1.968869"
                                 z3="-1.666903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.724471"
                                 y3="-0.492886"
                                 z3="-2.072426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.408528"
                                 y3="2.302015"
                                 z3="-2.110266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 14 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.2450999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10,19H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,20,21,18,19,11,13,10,8,7,6,5,14,12,9,15,17,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:35SO1OO1C3C3CCC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s5;s1s5;s5s6;s6;s2s8;s9s11;s12;s1s14;s7;s3s4s7;s14;s15;s18;s19s20;s7;s8;s8;s10;s11;s13;s16;s16;s16;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.717269 0.000000 7.436766 6.552552 0.000000 7.315005 5.537817 2.321572 0.000000 2.829507 3.391959 5.198435 4.592750 0.000000 4.666801 5.228490 3.270464 3.247867 2.465100 0.000000 6.201953 6.242286 2.419365 2.484115 3.874901 1.536438 0.000000 3.096712 2.419276 6.295250 5.303873 1.518369 3.866555 5.131805 0.000000 1.842024 4.329653 5.682612 5.585232 1.416604 2.825936 4.361950 2.535443 0.000000 4.139358 3.971962 4.009708 3.273425 1.414016 1.417320 2.570066 2.563079 2.435114 0.000000 4.128122 5.873584 4.030912 4.564141 2.836298 1.416057 2.557173 4.354419 2.437793 2.442822 0.000000 3.458477 1.266211 6.556847 5.749178 2.515776 4.690448 5.927404 1.533943 3.240172 3.471195 5.106065 0.000000 2.808802 5.500935 5.202415 5.585330 2.461048 2.456147 3.860663 3.841687 1.410007 2.823639 1.412311 4.513846 0.000000 2.939974 2.408751 7.296660 6.885714 3.271615 5.412927 6.780967 2.639922 3.366456 4.429132 5.460772 1.507486 4.569715 0.000000 1.849767 3.743064 7.691099 7.532127 3.401396 5.462503 6.949613 3.152402 2.910282 4.708397 5.159072 2.626930 3.996459 1.428948 0.000000 6.889850 6.907628 3.657531 2.955489 4.486851 2.554960 1.550757 5.559308 5.122597 3.202400 3.573174 6.611939 4.761096 7.630882 7.809116 0.000000 6.910448 5.918058 1.400996 1.250266 4.385752 2.504464 1.527694 5.408760 5.104837 3.041629 3.647669 5.903993 4.819844 6.850634 7.289511 2.521910 0.000000 4.219483 2.768360 8.046230 7.690151 4.599864 6.591409 7.871312 3.891916 4.725214 5.623832 6.671288 2.479283 5.830125 1.428127 2.446801 8.801628 7.736688 0.000000 2.736652 4.872294 8.752065 8.801052 4.770966 6.671030 8.155664 4.560310 4.083052 6.046409 6.186463 3.895461 4.938665 2.465894 1.418853 9.095068 8.492871 2.805047 0.000000 4.681129 4.170805 9.058045 8.927942 5.684523 7.616702 8.946115 5.097728 5.524208 6.777778 7.489447 3.799243 6.510029 2.477142 2.841317 9.951329 8.871374 1.403351 2.443821 0.000000 4.085080 5.049050 9.389793 9.435941 5.755630 7.655494 9.078413 5.367370 5.260658 6.961001 7.280960 4.355509 6.130148 2.856358 2.459696 10.086728 9.219263 2.434247 1.408501 1.416188 0.000000 6.628674 7.109954 2.417357 3.293898 4.618770 2.155165 1.103378 5.990654 4.822607 3.451790 2.605106 6.729596 4.014477 7.423559 7.454636 2.186982 2.132716 8.498027 8.556464 9.471600 9.503864 0.000000 4.159940 2.482510 6.301080 4.928288 2.172838 4.094201 5.117899 1.101517 3.438286 2.688369 4.872998 2.131601 4.619726 3.507525 4.206212 5.323814 5.263059 4.583325 5.598036 5.882841 6.307502 6.095975 0.000000 2.691303 3.190368 7.252431 6.299050 2.152438 4.549657 5.886214 1.108891 2.710281 3.366542 4.820622 2.169652 4.077300 2.835084 2.997803 6.192942 6.347049 4.128355 4.318809 5.167819 5.240664 6.693747 1.805904 0.000000 4.999190 3.787405 4.008970 2.654795 2.169843 2.181389 2.777007 2.767463 3.426933 1.096440 3.438272 3.609779 3.919972 4.828316 5.364792 3.132675 2.848526 5.903134 6.742392 7.171281 7.536988 3.823149 2.455271 3.682987 0.000000 4.981854 6.904898 4.049656 5.006477 3.932322 2.180022 2.756187 5.450389 3.429728 3.438185 1.096040 6.163856 2.173499 6.440567 6.058074 3.778270 3.916946 7.601790 6.965485 8.337972 8.058199 2.344046 5.951405 5.893912 4.347299 0.000000 2.924500 6.327494 5.965207 6.588970 3.449302 3.449524 4.738249 4.709551 2.174600 3.917947 2.182228 5.271508 1.094434 5.052656 4.212744 5.644479 5.739166 6.245630 4.880384 6.713439 6.119909 4.699071 5.574282 4.789215 5.014189 2.509080 0.000000 6.674653 7.369219 4.505897 4.012205 4.576725 2.775668 2.188807 5.707845 5.003515 3.503028 3.448456 6.904220 4.538923 7.827616 7.824681 1.103458 3.480866 9.092443 9.075992 10.180705 10.175804 2.549587 5.570949 6.166495 3.666336 3.570652 5.314198 0.000000 6.815082 6.333258 4.101889 2.732956 4.228022 2.842547 2.196595 5.046106 5.120146 2.970429 4.062373 6.138166 5.062034 7.305945 7.624399 1.102830 2.762624 8.455127 8.977547 9.683956 9.920402 3.103493 4.623517 5.696095 2.583416 4.508842 6.042325 1.792670 0.000000 7.973178 7.791840 3.753323 3.164451 5.553015 3.515553 2.201698 6.597591 6.188565 4.224192 4.472606 7.593540 5.745947 8.638967 8.860017 1.104591 2.792483 9.760773 10.135488 10.922007 11.096595 2.516594 6.297913 7.265517 4.042712 4.492272 6.579859 1.793229 1.785816 0.000000 5.088999 2.342661 7.997683 7.468882 4.947799 6.846838 7.996631 4.114322 5.340218 5.795024 7.128732 2.590699 6.456471 2.153885 3.422654 8.892994 7.672663 1.094930 3.899532 2.183150 3.438257 8.694076 4.572973 4.517110 5.878667 8.078295 6.993811 9.296802 8.462073 9.796592 0.000000 2.778041 5.854002 9.224979 9.412948 5.251451 6.997473 8.501635 5.222539 4.316960 6.527729 6.314580 4.791764 4.973856 3.452700 2.173626 9.423135 8.992956 3.899755 1.095070 3.436679 2.173300 8.804925 6.297507 4.858999 7.330861 6.991050 4.687519 9.290084 9.393258 10.469685 4.994157 0.000000 5.774933 4.791963 9.747243 9.629148 6.675949 8.548899 9.820523 6.037574 6.579091 7.702497 8.466065 4.649215 7.537290 3.465187 3.936088 10.857031 9.628665 2.171464 3.438386 1.094817 2.184572 10.345790 6.737912 6.151479 8.023448 9.294048 7.737035 11.144270 10.569342 11.797065 2.523963 4.344795 0.000000 4.901310 6.116190 10.290626 10.456537 6.782960 8.609221 10.033417 6.440635 6.180761 7.987692 8.133749 5.450337 6.944546 3.951726 3.447175 11.076428 10.193725 3.431782 2.170037 2.187065 1.095431 10.396934 7.391221 6.260296 8.599789 8.841298 6.801080 11.135010 10.952453 12.082904 4.354559 2.496788 2.526860 0.000000 8.010545 6.564700 0.996444 2.398568 5.722920 4.064850 3.287455 6.658978 6.314147 4.574248 4.893617 6.749204 5.969833 7.519416 8.062654 4.404509 1.969268 8.121938 9.104006 9.148849 9.611647 3.399144 6.595393 7.681048 4.409610 4.985735 6.750924 5.340038 4.690198 4.423853 7.952222 9.661452 9.748364 10.511450 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5536038 0.1587104 0.1421296</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= 236 236 236 236 236 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12561 NPrTT= 64028 LenC2= 10844 LenP2D= 34481.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 246 RedAO= T EigKep= 5.45D-04 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 234 234 236 236 236 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.29215264523</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.22938777593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.062764869306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.56514590681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.335758130882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.55412804502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011017861787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.70187350641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.147745461383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.72370505485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021831548448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.72432471198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000619657123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.72454784806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000223136083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.72456679874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018950683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.72466547662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000098677881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.72466604738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000570753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.72466525819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000789190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.72466869852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003440333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.72466885189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000153369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.72466885854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.72466885867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.72466885871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.72466885869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-1278.72466886</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.274589470059e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.435160391217e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.164379393010e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203120 IEndB=      203120 NGot=   402653184 MDV=   402527467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527467 LenY=   402466510</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.00259158e+00 -6.78860686e-01 -8.13929983e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011981533 -0.024775484 0.015342226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004929915 0.044330275 0.016847002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030463838 -0.006431482 0.000727059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031141120 0.026879388 -0.011356270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000726293 0.003276173 0.006904624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008073957 0.007139627 -0.001257929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021370422 0.006377757 -0.005810969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012832616 0.000403105 0.001539136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015272947 0.000499341 -0.005686086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006436779 0.001452834 0.005636318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000739069 -0.007507094 -0.003574008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004436844 -0.028440281 -0.009119150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005419364 -0.008475252 -0.002429693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009530983 0.004989207 0.006179145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010379608 0.002715898 -0.012967080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004804997 -0.003216628 0.004929323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006392588 -0.025549447 0.011653651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005450537 0.008502565 -0.005967821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002650021 -0.009597508 -0.000467683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001975247 0.015311426 0.000037964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007611355 -0.008945264 -0.006931018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003876759 -0.004289464 -0.003289315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000793315 0.005266746 0.001804709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006825159 -0.008426623 0.001663538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000842683 0.004686123 0.001822675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004912902 -0.002009695 -0.003992369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004721735 -0.003566614 -0.001404633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001770142 -0.004893302 0.002312503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002867182 0.003352004 0.003995333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003921328 0.001847642 -0.002609510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005051351 0.001759736 0.006850564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002939814 -0.005149278 0.001454288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002514634 0.005065164 -0.002990183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003643034 -0.002683963 -0.004907048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001967264 0.010102366 -0.004939291</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044330275</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010269201</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.74517555340</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.74522867814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053124740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.74522659261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002085529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.74522931364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002721030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.74522940982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.74522944042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.74522944316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.74522944337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.74522944338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.74522944340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-1278.74522944</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.273361258044e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.370660932994e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.132679722867e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203120 IEndB=      203120 NGot=   402653184 MDV=   402527467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527467 LenY=   402466510</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="246">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246</array>
                     <array dataType="xsd:string" dictRef="x:label" size="246">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="246">-88.109421 -18.817668 -18.773832 -18.755631 -10.043572 -9.995496 -9.962010 -9.949286 -9.938289 -9.937025 -9.935507 -9.934751 -9.927909 -9.925723 -9.925081 -9.921217 -9.920695 -9.919598 -9.916930 -9.914332 -9.899491 -7.710741 -5.734022 -5.728729 -5.720095 -1.023307 -0.952263 -0.943440 -0.812928 -0.798965 -0.760248 -0.726864 -0.723787 -0.701710 -0.686449 -0.661915 -0.635462 -0.618200 -0.585690 -0.565842 -0.555663 -0.545778 -0.519998 -0.508748 -0.468305 -0.460647 -0.457013 -0.433700 -0.428160 -0.425095 -0.417755 -0.410355 -0.403182 -0.397143 -0.392473 -0.387505 -0.380994 -0.364285 -0.361017 -0.357858 -0.351493 -0.342822 -0.338184 -0.331693 -0.330807 -0.322467 -0.321427 -0.314349 -0.307012 -0.296427 -0.282533 -0.265040 -0.244995 -0.243014 -0.241368 -0.234439 -0.208503 -0.201546 -0.100173 -0.069025 -0.055283 -0.053130 -0.048229 -0.019355 0.006784 0.017977 0.033511 0.078151 0.088800 0.090073 0.100658 0.110034 0.111183 0.114867 0.114966 0.122742 0.126775 0.136243 0.145057 0.148431 0.150901 0.159773 0.164076 0.170843 0.172346 0.176797 0.178216 0.198290 0.202221 0.212639 0.217166 0.222640 0.226401 0.236571 0.240046 0.244818 0.257658 0.265378 0.267794 0.274473 0.286423 0.294539 0.300791 0.302278 0.316849 0.321229 0.325281 0.333607 0.335221 0.338198 0.344551 0.349615 0.352363 0.360582 0.363429 0.366297 0.373645 0.377116 0.381352 0.385990 0.392597 0.399262 0.409453 0.417759 0.419995 0.421601 0.429778 0.433465 0.440047 0.445185 0.462654 0.466493 0.480120 0.489689 0.490398 0.499101 0.515563 0.519319 0.530402 0.550190 0.554610 0.567204 0.576968 0.580158 0.587556 0.600756 0.606308 0.610136 0.623835 0.631910 0.654712 0.675897 0.682086 0.702775 0.707375 0.728877 0.738684 0.752466 0.766374 0.794593 0.797068 0.806925 0.815526 0.829912 0.833866 0.844990 0.864859 0.876098 0.908088 0.913616 0.926348 0.934571 0.949479 0.968284 0.973673 0.986188 1.007049 1.011691 1.020626 1.051112 1.068631 1.087622 1.101233 1.112750 1.123385 1.129319 1.140904 1.167619 1.181172 1.191570 1.197200 1.226958 1.284952 1.300156 1.340830 1.375295 1.457566 1.464046 1.614224 1.686133 1.699094 5.134061 5.184371 5.251925 7.540871 22.255688 22.343967 22.438291 22.500805 22.536432 22.552255 22.570320 22.587137 22.603023 22.648627 22.656572 22.660660 22.670973 22.685322 22.716602 22.766071 22.794138 41.447248 41.532580 41.543790 191.811356</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="246">121.095874 29.116054 29.116958 29.116964 15.956997 15.956005 15.955074 15.954204 15.956257 15.954316 15.953913 15.955159 15.955769 15.954512 15.954473 15.954641 15.955373 15.954280 15.953061 15.954017 15.956853 18.392502 17.452181 17.460848 17.472186 2.511868 2.609452 2.855663 1.545799 1.511398 1.561140 1.684887 1.641973 1.647515 1.659429 1.700470 1.768866 1.639522 1.591684 1.540868 1.527046 1.686863 1.560300 1.454479 1.386802 1.210712 1.409010 1.362462 1.554660 1.442837 1.957532 1.452750 1.481749 1.306764 1.260561 1.297876 1.502457 1.765849 1.390544 1.755318 1.353576 1.314106 1.531029 1.270368 1.610372 1.516453 1.431068 1.577306 1.519350 1.638775 2.400444 1.468678 1.705601 1.444496 1.328364 1.883679 1.889738 2.101651 1.783360 1.911239 1.463299 1.527248 1.925022 1.817608 2.028079 2.355878 1.569672 1.727777 1.187802 1.689597 1.277458 1.300560 1.347188 1.319104 1.863571 1.300675 1.333956 1.292876 1.346914 1.230022 1.435300 1.403500 1.175244 1.247546 1.354352 1.338793 1.391318 1.210139 1.426221 1.146229 1.331830 1.232487 1.609425 1.598343 1.452125 1.302524 1.325736 1.614034 1.405441 1.428772 1.514565 1.663234 1.583120 1.536030 1.679767 1.657115 1.810429 1.791151 1.793827 1.496958 1.811804 1.684398 1.699008 1.909175 1.992237 1.966382 1.943402 1.899478 1.774515 2.040532 1.736093 1.889316 1.991774 2.097117 2.318652 1.932772 1.831052 2.059002 2.203150 2.027329 2.299288 2.712065 2.162418 2.157650 2.317320 2.304533 2.155098 1.987643 2.058780 1.991828 2.567435 1.986675 2.106775 2.189871 1.985077 3.205080 2.849712 2.996896 2.702519 2.326015 2.357023 2.484399 2.483784 2.350381 2.327262 2.434144 2.511419 2.331087 2.530345 2.537496 2.671253 2.629974 2.582287 2.685158 2.663391 2.608604 2.686753 2.689650 2.860980 2.920146 2.890557 2.953704 2.788057 2.666915 2.893191 2.942556 2.929080 3.031261 2.886692 3.002126 3.002043 2.899924 2.658415 2.672501 2.897804 2.736288 3.010476 2.761612 2.986134 2.721918 2.761672 2.940397 2.882686 2.812814 2.904242 2.832589 2.937940 3.059824 4.790653 5.119257 5.198455 13.868708 13.843931 13.878383 29.831660 57.412539 57.406773 57.400239 57.411443 57.411243 57.404872 57.406973 57.404142 57.400710 57.390779 57.398189 57.386961 57.393286 57.398135 57.399600 57.382741 57.388298 105.854214 105.841720 105.844093 495.395588</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.273361258044D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8785.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T01:49:08.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">S O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.291113 -0.199255 -0.398671 -0.200436 0.507879 0.609760 -0.378257 -0.725132 -0.415762 -0.557524 -0.489567 0.135561 -0.214281 0.354894 -0.379274 -0.708166 0.153245 -0.340560 -0.236466 -0.239942 -0.224364 0.255463 0.253738 0.273268 0.251442 0.245097 0.257809 0.235337 0.222043 0.252512 0.282928 0.258590 0.242028 0.241835 0.383112</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                                rows="246">0.74105 1.22732 0.97839 1.00644 1.07889 0.88324 1.78933 1.79688 1.80905 0.21193 0.21121 0.20924 0.58829 0.67943 0.83495 0.28351 0.57364 0.88011 1.13255 0.85914 0.97692 0.86733 1.16734 1.06216 1.13435 0.40469 0.21584 0.39554 1.13239 0.85935 0.95717 0.88419 1.25770 1.11294 1.06993 0.50766 0.32803 0.29727 1.13254 0.85915 0.97686 0.85548 1.01976 1.15014 1.20454 0.37516 0.27958 0.37946 1.17440 0.81385 0.75589 0.38806 0.90455 0.85702 0.81905 -0.18582 -0.10376 0.05252 1.17441 0.81393 0.75658 0.39254 0.88164 0.86665 0.82721 -0.15832 -0.08706 -0.00745 1.17426 0.81401 0.72155 0.66919 0.87762 0.85610 0.91702 0.09074 0.09454 0.13015 1.17420 0.81408 0.71928 0.75038 0.89481 0.92373 0.89053 0.19012 0.21302 0.15922 1.17441 0.81386 0.73895 0.65580 0.82418 0.88585 0.86611 0.10338 0.09984 0.20054 1.17435 0.81389 0.74860 0.59342 0.90405 0.89036 0.83070 0.12157 0.24461 0.23672 1.17439 0.81403 0.75111 0.57880 0.91319 0.86880 0.83196 0.15923 0.15951 0.21530 1.17465 0.81375 0.79194 0.35772 0.80690 0.86069 0.78227 0.09856 0.04849 0.11334 1.17439 0.81402 0.75447 0.53292 0.90683 0.88358 0.82097 -0.04269 0.21436 0.17283 1.17436 0.81385 0.75124 0.47080 0.87202 0.89871 0.83134 0.02554 -0.32502 0.12481 1.17447 0.81377 0.74140 0.70115 0.85754 0.87645 0.81587 0.13499 -0.01682 0.22249 1.17425 0.81434 0.72583 0.70166 0.91127 0.93427 0.86043 0.19997 0.22939 0.14096 1.17471 0.81385 0.81000 0.25997 0.70400 0.92622 0.78206 0.18140 0.10752 0.06114 1.17441 0.81400 0.75748 0.55634 0.85887 0.95887 0.78392 0.08090 0.19596 0.16167 1.17439 0.81404 0.75485 0.52543 0.86468 0.94733 0.80204 0.01686 0.19018 0.16030 1.17440 0.81415 0.75423 0.53365 0.88030 0.92252 0.80869 0.12763 0.03707 0.18614 1.17444 0.81412 0.75977 0.52951 0.87855 0.91759 0.79852 0.16211 -0.02071 0.21004 0.51285 0.23716 0.50900 0.23341 0.50213 0.23950 0.51094 0.20707 0.51496 0.24284 0.51361 0.22941 0.50969 0.26137 0.50870 0.24615 0.51015 0.26386 0.50842 0.20516 0.51351 0.23184 0.51481 0.24628 0.51477 0.24776 0.47243 0.14892</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">S O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.217121 -0.215853 -0.406626 -0.232663 0.524235 0.539875 -0.345171 -0.729369 -0.362907 -0.558256 -0.466311 0.151693 -0.231667 0.362337 -0.321308 -0.692372 0.179119 -0.342401 -0.250088 -0.238769 -0.223932 0.249989 0.257596 0.258371 0.281991 0.242194 0.256977 0.228941 0.245155 0.225992 0.286427 0.254650 0.238911 0.237467 0.378654</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.75397604e-02 -1.14911962e+00 -8.03809276e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0954 -2.9208 -2.0431</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5657</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-108.0996 -133.4097 -125.8014</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.5822 -2.9695 -4.6460</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.3373 -10.9728 -3.3645 3.5822 -2.9695 -4.6460</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">40.0726 7.6524 7.9741 -0.0883 2.7790 -60.9304 2.9847 19.4437 -45.1998 17.3690</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6988.4711 -1778.5644 -859.5099 154.2883 15.4193 91.3865 -72.3546 219.9864 -29.8232 -1474.6551 -1344.0454 -396.5998 -113.0358 128.2635 -19.2644</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">-1278.7452294</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.851E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.187E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.6594195,-8.1580121,-2.5014074,2.6633114,-2.207762,-3.4542061</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H14O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0375398 -1.1491196 -0.8038093</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="1.79290531"
                        y3="-2.12960076"
                        z3="0.35384495">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000014063 0.000018346 -0.000028875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000025994 0.000013942 -0.000003432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000028020 0.000022407 0.000145297</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000024217 0.000068226 0.000065088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000005360 0.000022690 -0.000002345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000031952 -0.000007182 -0.000009779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000041779 0.000027390 0.000047584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000010672 -0.000044077 0.000022562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000026457 0.000011430 0.000017137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000012979 -0.000008774 0.000007865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000007765 0.000006514 -0.000006533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000047028 -0.000012756 -0.000011936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000007149 -0.000014793 -0.000005359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000023198 -0.000003112 0.000000882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000016857 0.000008740 0.000011809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000010197 -0.000005091 -0.000029406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000045687 -0.000080631 -0.000214983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000012731 0.000011470 0.000001405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001747 -0.000009363 0.000001000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005979 0.000013841 0.000005487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000798 -0.000005188 0.000000122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001083 -0.000019638 -0.000002129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001375 0.000001635 0.000004257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000012262 0.000006569 0.000002087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001610 -0.000005436 -0.000003377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001995 -0.000002030 -0.000004259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001295 0.000002434 -0.000006839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001240 -0.000007398 0.000000965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000997 -0.000004588 0.000006610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001669 -0.000010477 -0.000000649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000592 0.000002369 0.000000476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000009091 0.000005392 -0.000005745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000066 0.000006512 0.000001454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001444 0.000007015 -0.000001100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000004460 -0.000016387 -0.000005339</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.37433221"
                        y3="2.52597266"
                        z3="0.98871097"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.40045876"
                        y3="1.33511997"
                        z3="-1.86953935"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.10623716"
                        y3="2.19496149"
                        z3="0.26676684"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.36340621"
                        y3="-0.38615145"
                        z3="0.91670581"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.63038676"
                        y3="-0.68551266"
                        z3="-0.00411016"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.10626217"
                        y3="-0.26498716"
                        z3="-0.07888859"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.63524213"
                        y3="0.3629032"
                        z3="1.78103358"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.06271531"
                        y3="-1.52091408"
                        z3="0.18356179"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.70985653"
                        y3="0.03011943"
                        z3="0.80167545"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.1832934"
                        y3="-1.82655458"
                        z3="-0.7135805"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.52959965"
                        y3="1.27081693"
                        z3="0.92733681"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.83746001"
                        y3="-2.24538435"
                        z3="-0.62448953"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.60728252"
                        y3="0.67945228"
                        z3="0.05475414"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.82798205"
                        y3="-0.70622414"
                        z3="-0.2155873"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.83504307"
                        y3="-0.48713774"
                        z3="1.27180511"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.20159914"
                        y3="1.20354268"
                        z3="-0.48898434"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.5237585"
                        y3="1.62184534"
                        z3="-0.50338088"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.95579702"
                        y3="-1.10905987"
                        z3="-0.97644156"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.63627086"
                        y3="1.22103438"
                        z3="-1.25906721"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.86182713"
                        y3="-0.15855633"
                        z3="-1.48587862"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.59630513"
                        y3="-0.85734128"
                        z3="-0.87035355"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.12149173"
                        y3="1.01308877"
                        z3="2.50674561"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.26713866"
                        y3="-0.37058376"
                        z3="2.32172169"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.03924619"
                        y3="0.92422474"
                        z3="1.34413124"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.88209917"
                        y3="-2.38282982"
                        z3="-1.34882228"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.48785794"
                        y3="-3.11584941"
                        z3="-1.18827555"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.74157756"
                        y3="-1.54219122"
                        z3="1.58123217"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.39883062"
                        y3="0.15161371"
                        z3="2.05790276"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.90790648"
                        y3="-0.23857211"
                        z3="1.18636083"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.32544802"
                        y3="2.67906121"
                        z3="-0.29883433"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.10394283"
                        y3="-2.17340463"
                        z3="-1.18716039"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.32404874"
                        y3="1.96886888"
                        z3="-1.66690347"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.7244713"
                        y3="-0.49288564"
                        z3="-2.07242587"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.40852766"
                        y3="2.30201534"
                        z3="-2.11026626"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.2450999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10,19H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,20,21,18,19,11,13,10,8,7,6,5,14,12,9,15,17,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:35SO1OO1C3C3CCC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s5;s1s5;s5s6;s6;s2s8;s9s11;s12;s1s14;s7;s3s4s7;s14;s15;s18;s19s20;s7;s8;s8;s10;s11;s13;s16;s16;s16;s18;s19;s20;s21;s3;/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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000005720</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H14O3S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="1.79291"
                        y3="-2.1296"
                        z3="0.35385"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.37433"
                        y3="2.52597"
                        z3="0.98871"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.40046"
                        y3="1.33512"
                        z3="-1.86954"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.10624"
                        y3="2.19496"
                        z3="0.26677"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.36341"
                        y3="-0.38615"
                        z3="0.91671"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.63039"
                        y3="-0.68551"
                        z3="-0.00411"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-4.10626"
                        y3="-0.26499"
                        z3="-0.07889"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.63524"
                        y3="0.3629"
                        z3="1.78103"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.06272"
                        y3="-1.52091"
                        z3="0.18356"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.70986"
                        y3="0.03012"
                        z3="0.80168"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.18329"
                        y3="-1.82656"
                        z3="-0.71358"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.5296"
                        y3="1.27082"
                        z3="0.92734"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.83746"
                        y3="-2.24538"
                        z3="-0.62449"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.60728"
                        y3="0.67945"
                        z3="0.05475"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.82798"
                        y3="-0.70622"
                        z3="-0.21559"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.83504"
                        y3="-0.48714"
                        z3="1.27181"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.2016"
                        y3="1.20354"
                        z3="-0.48898"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.52376"
                        y3="1.62185"
                        z3="-0.50338"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.9558"
                        y3="-1.10906"
                        z3="-0.97644"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.63627"
                        y3="1.22103"
                        z3="-1.25907"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.86183"
                        y3="-0.15856"
                        z3="-1.48588"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.59631"
                        y3="-0.85734"
                        z3="-0.87035"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.12149"
                        y3="1.01309"
                        z3="2.50675"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.26714"
                        y3="-0.37058"
                        z3="2.32172"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.03925"
                        y3="0.92423"
                        z3="1.34413"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.8821"
                        y3="-2.38283"
                        z3="-1.34882"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.48786"
                        y3="-3.11585"
                        z3="-1.18828"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.74158"
                        y3="-1.54219"
                        z3="1.58123"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.39883"
                        y3="0.15161"
                        z3="2.0579"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.90791"
                        y3="-0.23857"
                        z3="1.18636"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.32545"
                        y3="2.67906"
                        z3="-0.29883"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.10394"
                        y3="-2.17341"
                        z3="-1.18716"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.32405"
                        y3="1.96887"
                        z3="-1.6669"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.72447"
                        y3="-0.49289"
                        z3="-2.07243"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.40853"
                        y3="2.30201"
                        z3="-2.11027"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <formula concise="C 17 H 14 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.2450999999998</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/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10,19H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,20,21,18,19,11,13,10,8,7,6,5,14,12,9,15,17,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:35SO1OO1C3C3CCC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s5;s1s5;s5s6;s6;s2s8;s9s11;s12;s1s14;s7;s3s4s7;s14;s15;s18;s19s20;s7;s8;s8;s10;s11;s13;s16;s16;s16;s18;s19;s20;s21;s3;/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-14202.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=000005720-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000005720</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000257 0.000056 0.055123 0.018349</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.761176e-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">1685.8747216678</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">572</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">78</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">78</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.792905"
                                 y3="-2.129601"
                                 z3="0.353845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.374332"
                                 y3="2.525973"
                                 z3="0.988711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.400459"
                                 y3="1.33512"
                                 z3="-1.869539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.106237"
                                 y3="2.194961"
                                 z3="0.266767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.363406"
                                 y3="-0.386151"
                                 z3="0.916706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.630387"
                                 y3="-0.685513"
                                 z3="-0.00411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-4.106262"
                                 y3="-0.264987"
                                 z3="-0.078889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.635242"
                                 y3="0.362903"
                                 z3="1.781034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.062715"
                                 y3="-1.520914"
                                 z3="0.183562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.709857"
                                 y3="0.030119"
                                 z3="0.801675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.183293"
                                 y3="-1.826555"
                                 z3="-0.713581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.5296"
                                 y3="1.270817"
                                 z3="0.927337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.83746"
                                 y3="-2.245384"
                                 z3="-0.62449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.607283"
                                 y3="0.679452"
                                 z3="0.054754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.827982"
                                 y3="-0.706224"
                                 z3="-0.215587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.835043"
                                 y3="-0.487138"
                                 z3="1.271805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.201599"
                                 y3="1.203543"
                                 z3="-0.488984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.523758"
                                 y3="1.621845"
                                 z3="-0.503381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.955797"
                                 y3="-1.10906"
                                 z3="-0.976442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.636271"
                                 y3="1.221034"
                                 z3="-1.259067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.861827"
                                 y3="-0.158556"
                                 z3="-1.485879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.596305"
                                 y3="-0.857341"
                                 z3="-0.870354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.121492"
                                 y3="1.013089"
                                 z3="2.506746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.267139"
                                 y3="-0.370584"
                                 z3="2.321722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.039246"
                                 y3="0.924225"
                                 z3="1.344131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.882099"
                                 y3="-2.38283"
                                 z3="-1.348822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.487858"
                                 y3="-3.115849"
                                 z3="-1.188276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.741578"
                                 y3="-1.542191"
                                 z3="1.581232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.398831"
                                 y3="0.151614"
                                 z3="2.057903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.907906"
                                 y3="-0.238572"
                                 z3="1.186361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.325448"
                                 y3="2.679061"
                                 z3="-0.298834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.103943"
                                 y3="-2.173405"
                                 z3="-1.18716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.324049"
                                 y3="1.968869"
                                 z3="-1.666903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.724471"
                                 y3="-0.492886"
                                 z3="-2.072426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.408528"
                                 y3="2.302015"
                                 z3="-2.110266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 14 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.2450999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10,19H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,20,21,18,19,11,13,10,8,7,6,5,14,12,9,15,17,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:35SO1OO1C3C3CCC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s5;s1s5;s5s6;s6;s2s8;s9s11;s12;s1s14;s7;s3s4s7;s14;s15;s18;s19s20;s7;s8;s8;s10;s11;s13;s16;s16;s16;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 4.717269 0.000000 7.436766 6.552552 0.000000 7.315005 5.537816 2.321572 0.000000 2.829507 3.391959 5.198436 4.592749 0.000000 4.666801 5.228490 3.270464 3.247867 2.465101 0.000000 6.201953 6.242286 2.419364 2.484114 3.874901 1.536438 0.000000 3.096712 2.419277 6.295250 5.303873 1.518368 3.866555 5.131805 0.000000 1.842024 4.329653 5.682612 5.585231 1.416604 2.825936 4.361949 2.535443 0.000000 4.139358 3.971963 4.009707 3.273424 1.414017 1.417319 2.570066 2.563080 2.435114 0.000000 4.128121 5.873584 4.030912 4.564141 2.836298 1.416058 2.557174 4.354420 2.437793 2.442822 0.000000 3.458477 1.266211 6.556848 5.749179 2.515776 4.690449 5.927405 1.533943 3.240172 3.471196 5.106065 0.000000 2.808801 5.500935 5.202415 5.585330 2.461048 2.456147 3.860663 3.841687 1.410007 2.823639 1.412311 4.513846 0.000000 2.939974 2.408751 7.296660 6.885715 3.271615 5.412927 6.780967 2.639923 3.366456 4.429133 5.460772 1.507486 4.569715 0.000000 1.849767 3.743064 7.691099 7.532127 3.401396 5.462503 6.949613 3.152402 2.910282 4.708397 5.159071 2.626930 3.996458 1.428947 0.000000 6.889850 6.907628 3.657531 2.955489 4.486851 2.554960 1.550757 5.559308 5.122597 3.202400 3.573174 6.611940 4.761096 7.630882 7.809116 0.000000 6.910448 5.918058 1.400996 1.250265 4.385752 2.504465 1.527693 5.408760 5.104837 3.041628 3.647670 5.903993 4.819843 6.850635 7.289511 2.521910 0.000000 4.219483 2.768360 8.046230 7.690150 4.599863 6.591409 7.871311 3.891916 4.725214 5.623832 6.671288 2.479282 5.830124 1.428127 2.446801 8.801628 7.736687 0.000000 2.736653 4.872294 8.752066 8.801052 4.770966 6.671030 8.155664 4.560311 4.083053 6.046409 6.186463 3.895462 4.938665 2.465893 1.418853 9.095068 8.492871 2.805047 0.000000 4.681129 4.170805 9.058045 8.927942 5.684523 7.616703 8.946114 5.097729 5.524208 6.777778 7.489446 3.799243 6.510029 2.477141 2.841317 9.951329 8.871374 1.403352 2.443821 0.000000 4.085081 5.049051 9.389793 9.435941 5.755630 7.655494 9.078412 5.367370 5.260659 6.961001 7.280960 4.355509 6.130148 2.856357 2.459697 10.086728 9.219263 2.434247 1.408501 1.416188 0.000000 6.628674 7.109954 2.417356 3.293897 4.618770 2.155165 1.103378 5.990654 4.822607 3.451789 2.605107 6.729596 4.014477 7.423560 7.454636 2.186982 2.132716 8.498027 8.556463 9.471600 9.503864 0.000000 4.159940 2.482510 6.301080 4.928288 2.172838 4.094201 5.117899 1.101517 3.438286 2.688371 4.872999 2.131601 4.619727 3.507526 4.206212 5.323814 5.263059 4.583324 5.598036 5.882841 6.307502 6.095976 0.000000 2.691303 3.190368 7.252431 6.299050 2.152438 4.549658 5.886215 1.108892 2.710281 3.366543 4.820622 2.169653 4.077300 2.835085 2.997803 6.192942 6.347050 4.128354 4.318809 5.167819 5.240664 6.693748 1.805905 0.000000 4.999190 3.787405 4.008969 2.654795 2.169843 2.181389 2.777007 2.767463 3.426932 1.096440 3.438273 3.609779 3.919972 4.828316 5.364792 3.132676 2.848526 5.903134 6.742392 7.171280 7.536987 3.823149 2.455272 3.682987 0.000000 4.981853 6.904898 4.049656 5.006477 3.932322 2.180022 2.756186 5.450389 3.429727 3.438184 1.096040 6.163856 2.173499 6.440568 6.058073 3.778270 3.916947 7.601789 6.965485 8.337972 8.058199 2.344046 5.951406 5.893912 4.347299 0.000000 2.924500 6.327494 5.965207 6.588970 3.449303 3.449524 4.738249 4.709551 2.174601 3.917946 2.182227 5.271508 1.094434 5.052656 4.212744 5.644478 5.739166 6.245630 4.880384 6.713439 6.119908 4.699071 5.574282 4.789215 5.014189 2.509080 0.000000 6.674653 7.369219 4.505896 4.012204 4.576725 2.775668 2.188807 5.707845 5.003515 3.503027 3.448456 6.904221 4.538924 7.827617 7.824681 1.103457 3.480866 9.092443 9.075992 10.180705 10.175805 2.549588 5.570950 6.166496 3.666336 3.570652 5.314199 0.000000 6.815083 6.333258 4.101889 2.732956 4.228023 2.842547 2.196596 5.046106 5.120146 2.970429 4.062374 6.138167 5.062035 7.305946 7.624400 1.102830 2.762623 8.455127 8.977547 9.683957 9.920402 3.103494 4.623518 5.696096 2.583416 4.508842 6.042326 1.792670 0.000000 7.973178 7.791840 3.753322 3.164451 5.553015 3.515552 2.201699 6.597590 6.188564 4.224191 4.472607 7.593540 5.745946 8.638967 8.860017 1.104591 2.792483 9.760772 10.135487 10.922007 11.096595 2.516595 6.297913 7.265517 4.042712 4.492271 6.579859 1.793228 1.785816 0.000000 5.088999 2.342661 7.997683 7.468882 4.947798 6.846838 7.996631 4.114322 5.340217 5.795025 7.128732 2.590698 6.456471 2.153885 3.422654 8.892994 7.672662 1.094930 3.899532 2.183151 3.438256 8.694075 4.572972 4.517110 5.878667 8.078295 6.993811 9.296802 8.462073 9.796592 0.000000 2.778041 5.854002 9.224979 9.412948 5.251451 6.997473 8.501635 5.222540 4.316960 6.527730 6.314580 4.791764 4.973856 3.452700 2.173626 9.423135 8.992956 3.899755 1.095071 3.436679 2.173301 8.804925 6.297508 4.858999 7.330861 6.991050 4.687519 9.290084 9.393259 10.469685 4.994157 0.000000 5.774933 4.791964 9.747243 9.629148 6.675949 8.548899 9.820523 6.037575 6.579091 7.702497 8.466065 4.649215 7.537290 3.465186 3.936088 10.857031 9.628665 2.171464 3.438386 1.094818 2.184572 10.345790 6.737912 6.151479 8.023448 9.294048 7.737035 11.144271 10.569342 11.797064 2.523963 4.344795 0.000000 4.901310 6.116190 10.290626 10.456537 6.782960 8.609221 10.033416 6.440635 6.180761 7.987692 8.133748 5.450337 6.944545 3.951725 3.447175 11.076428 10.193725 3.431782 2.170037 2.187065 1.095431 10.396933 7.391221 6.260296 8.599789 8.841297 6.801080 11.135010 10.952454 12.082904 4.354559 2.496788 2.526861 0.000000 8.010545 6.564700 0.996444 2.398568 5.722920 4.064850 3.287454 6.658978 6.314147 4.574247 4.893617 6.749205 5.969832 7.519417 8.062654 4.404508 1.969268 8.121938 9.104006 9.148850 9.611647 3.399143 6.595393 7.681048 4.409610 4.985735 6.750924 5.340037 4.690197 4.423852 7.952222 9.661453 9.748365 10.511450 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H14O3S</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="-1.957313"
                                 y3="-2.000445"
                                 z3="-0.504821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.307087"
                                 y3="2.643493"
                                 z3="-1.01831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.253344"
                                 y3="1.146597"
                                 z3="2.108484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.108802"
                                 y3="2.058852"
                                 z3="-0.021445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.298229"
                                 y3="-0.34287"
                                 z3="-0.918444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.498826"
                                 y3="-0.758752"
                                 z3="0.111674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.985381"
                                 y3="-0.404841"
                                 z3="0.271486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.620667"
                                 y3="0.465503"
                                 z3="-1.817112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.213989"
                                 y3="-1.471549"
                                 z3="-0.232526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.653362"
                                 y3="0.011702"
                                 z3="-0.725217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.966657"
                                 y3="-1.892334"
                                 z3="0.772739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.518946"
                                 y3="1.395416"
                                 z3="-0.991679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.610669"
                                 y3="-2.249982"
                                 z3="0.605389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.665293"
                                 y3="0.835442"
                                 z3="-0.188665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.958994"
                                 y3="-0.544099"
                                 z3="0.040458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.773919"
                                 y3="-0.633092"
                                 z3="-1.044172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.121817"
                                 y3="1.050059"
                                 z3="0.71702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.568639"
                                 y3="1.806367"
                                 z3="0.341256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.141421"
                                 y3="-0.911442"
                                 z3="0.733329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.735441"
                                 y3="1.440473"
                                 z3="1.029799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.031441"
                                 y3="0.068049"
                                 z3="1.21534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.407375"
                                 y3="-1.033009"
                                 z3="1.07446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.042153"
                                 y3="1.106175"
                                 z3="-2.501363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.25411"
                                 y3="-0.229189"
                                 z3="-2.405155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.048755"
                                 y3="0.900626"
                                 z3="-1.230846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.606684"
                                 y3="-2.490658"
                                 z3="1.43128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.195002"
                                 y3="-3.11481"
                                 z3="1.131772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.651761"
                                 y3="-1.676977"
                                 z3="-1.380327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.407336"
                                 y3="0.038959"
                                 z3="-1.838023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.850468"
                                 y3="-0.433475"
                                 z3="-0.898175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.31479"
                                 y3="2.857557"
                                 z3="0.1697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.34585"
                                 y3="-1.97207"
                                 z3="0.913487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.411049"
                                 y3="2.209882"
                                 z3="1.417341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.937219"
                                 y3="-0.23919"
                                 z3="1.749324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.290137"
                                 y3="2.107471"
                                 z3="2.369764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 14 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.2450999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10,19H,9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,20,21,18,19,11,13,10,8,7,6,5,14,12,9,15,17,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:35SO1OO1C3C3CCC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s5;s1s5;s5s6;s6;s2s8;s9s11;s12;s1s14;s7;s3s4s7;s14;s15;s18;s19s20;s7;s8;s8;s10;s11;s13;s16;s16;s16;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5536038 0.1587104 0.1421296</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12561 NPrTT= 64028 LenC2= 10844 LenP2D= 34481.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 246 RedAO= T EigKep= 5.45D-04 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 234 234 234 235 236 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.31989414236</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1277.56797246415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.751921678212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.23856916195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.670596697808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.51168521488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.273116052925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.71376764914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.202082434264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.73484278788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021075138743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.74367346296</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008830675073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.74499760504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001324142084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.74508631112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088706081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.74509974797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013436850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.74510086170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001113732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.74521083964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109977935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.74521380554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002965906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.74521252695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001278599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.74521400336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001476418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.74521403029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.74521403084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.74521403096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1278.74521403099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-1278.74521403</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.273361450598e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.370661281827e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.132679895530e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      203524 IEndB=      203524 NGot=   402653184 MDV=   402527063</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527063 LenY=   402466106</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652584 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 770000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 5.34D+02 1.08D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.43D+02 1.59D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 9.33D-01 8.03D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 5.47D-04 1.24D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.09D-07 3.02D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.10D-11 2.45D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 3.02D-15 3.36D-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 527 with 108 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 211.75 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">286.569 -6.678 205.774 -21.763 -13.265 142.901</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">467.107 15.932 476.638 -45.099 -63.684 275.994</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">PT4200.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-14T02:07:16.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-88.10942 -18.81767 -18.77383 -18.75563 -10.04357 -9.99549 -9.96200 -9.94928 -9.93829 -9.93702 -9.93550 -9.93475 -9.92791 -9.92572 -9.92508 -9.92122 -9.92069 -9.91959 -9.91693 -9.91433 -9.89949 -7.71074 -5.73402 -5.72873 -5.72009 -1.02331 -0.95226 -0.94344 -0.81293 -0.79896 -0.76025 -0.72686 -0.72379 -0.70171 -0.68645 -0.66191 -0.63546 -0.61820 -0.58569 -0.56584 -0.55566 -0.54578 -0.52000 -0.50875 -0.46830 -0.46065 -0.45701 -0.43370 -0.42816 -0.42509 -0.41775 -0.41036 -0.40318 -0.39714 -0.39247 -0.38751 -0.38099 -0.36428 -0.36102 -0.35786 -0.35149 -0.34282 -0.33818 -0.33169 -0.33081 -0.32247 -0.32143 -0.31435 -0.30701 -0.29642 -0.28253 -0.26504 -0.24500 -0.24301 -0.24137 -0.23444 -0.20850 -0.20155</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="168">-0.10017 -0.06902 -0.05528 -0.05313 -0.04823 -0.01935 0.00679 0.01798 0.03351 0.07815 0.08880 0.09007 0.10066 0.11004 0.11118 0.11486 0.11497 0.12274 0.12678 0.13625 0.14506 0.14843 0.15090 0.15978 0.16408 0.17084 0.17235 0.17680 0.17822 0.19829 0.20221 0.21267 0.21717 0.22265 0.22640 0.23659 0.24004 0.24483 0.25769 0.26537 0.26780 0.27449 0.28644 0.29455 0.30080 0.30228 0.31686 0.32124 0.32528 0.33362 0.33522 0.33820 0.34456 0.34962 0.35237 0.36059 0.36343 0.36630 0.37365 0.37713 0.38136 0.38598 0.39260 0.39929 0.40947 0.41776 0.42001 0.42160 0.42979 0.43348 0.44006 0.44522 0.46265 0.46650 0.48012 0.48970 0.49041 0.49911 0.51558 0.51934 0.53042 0.55019 0.55460 0.56721 0.57696 0.58016 0.58756 0.60076 0.60630 0.61014 0.62384 0.63193 0.65470 0.67590 0.68210 0.70277 0.70738 0.72888 0.73869 0.75247 0.76639 0.79459 0.79706 0.80692 0.81554 0.82991 0.83387 0.84500 0.86487 0.87610 0.90810 0.91363 0.92636 0.93457 0.94949 0.96829 0.97368 0.98619 1.00707 1.01170 1.02064 1.05111 1.06863 1.08761 1.10124 1.11275 1.12339 1.12931 1.14094 1.16763 1.18118 1.19157 1.19720 1.22699 1.28495 1.30016 1.34083 1.37531 1.45757 1.46405 1.61423 1.68613 1.69910 5.13407 5.18438 5.25193 7.54088 22.25569 22.34397 22.43829 22.50081 22.53643 22.55226 22.57032 22.58714 22.60302 22.64862 22.65658 22.66066 22.67098 22.68533 22.71660 22.76608 22.79414 41.44725 41.53258 41.54379 191.81136</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">S O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">0.217099 -0.215846 -0.406640 -0.232654 0.524364 0.539831 -0.345119 -0.729117 -0.363009 -0.558283 -0.466354 0.151566 -0.231624 0.362430 -0.321252 -0.692432 0.179103 -0.342432 -0.250194 -0.238786 -0.223908 0.249985 0.257584 0.258270 0.282004 0.242194 0.256954 0.228949 0.245170 0.225998 0.286453 0.254667 0.238916 0.237455 0.378655</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">S O O O C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.217099 -0.215846 -0.027986 -0.232654 0.524364 0.539831 -0.095134 -0.213263 -0.363009 -0.276279 -0.224160 0.151566 0.025330 0.362430 -0.321252 0.007686 0.179103 -0.055979 0.004473 0.000131 0.013547</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">-1.28716558e-01 -1.16140176e+00 7.76167924e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.86569093e+02 -6.67799594e+00 2.05773919e+02 -2.17627391e+01 -1.32647110e+01 1.42901069e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.6189 -3.2857 0.0005 0.0011 0.0016 7.7938 21.6607 27.9981 40.4300</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">21.6390 27.9653 40.4100 51.9551 83.8378 110.9284 121.2705 128.8478 199.6623 204.9554 214.1978 248.6792 264.1796 269.3191 274.2132 325.5748 350.1895 373.7986 414.3766 421.3147 425.8402 444.5940 474.3295 495.5522 512.3380 526.7111 568.4171 586.7839 605.6702 618.5381 648.6494 650.3433 685.8033 711.4262 730.9014 748.9919 755.6173 768.3994 799.8948 817.2634 841.5312 888.8860 909.4867 922.5652 947.6579 960.4960 977.0595 997.9570 1007.6398 1013.9469 1023.1911 1034.8307 1036.9986 1066.5892 1072.5783 1099.7878 1113.9964 1140.6979 1157.4905 1167.0034 1174.3147 1226.2798 1241.6878 1245.2325 1266.6878 1271.7519 1281.6469 1305.7454 1346.2428 1369.7656 1383.9246 1390.5287 1415.7473 1416.8351 1440.2379 1449.9682 1465.0381 1472.0938 1474.8872 1556.0672 1573.1951 1583.4424 1600.3941 1601.7500 1660.5512 2977.7400 2994.9962 3047.1486 3091.5791 3093.1541 3107.4415 3133.0341 3133.9657 3135.1119 3145.7008 3156.4539 3159.5763 3170.3095 3505.6782</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">6.4184 5.4830 7.8774 10.5235 5.0476 5.3089 5.6647 3.8787 2.8063 4.8921 1.2331 5.9879 4.3181 4.8353 6.2348 5.4418 5.7865 6.2189 4.2284 3.5055 7.0771 3.0681 3.8688 4.5830 5.1616 3.8002 3.2569 5.0047 3.3269 3.1514 3.9498 2.1646 5.2338 4.1996 4.7833 3.4446 4.4634 1.5893 2.6534 2.7628 1.5184 1.4034 2.2691 1.9691 1.8862 1.4146 1.3922 3.0431 1.3666 3.7952 4.5559 5.8947 2.3473 1.9109 1.7000 2.3056 1.7993 1.5706 1.3505 1.5925 1.0618 1.9925 1.6371 1.7190 1.3235 2.0057 1.5012 1.8451 2.0163 10.3472 4.8522 1.1986 2.1982 2.4256 1.1474 2.3308 1.6276 1.2989 1.0901 6.9969 7.8906 7.1470 6.1070 6.8365 8.2018 1.0645 1.0351 1.0851 1.0967 1.1004 1.1005 1.0889 1.0857 1.0917 1.0895 1.0945 1.0965 1.1009 1.0639</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0018 0.0025 0.0076 0.0167 0.0209 0.0385 0.0491 0.0379 0.0659 0.1211 0.0333 0.2182 0.1776 0.2066 0.2762 0.3399 0.4181 0.5120 0.4278 0.3666 0.7561 0.3573 0.5128 0.6631 0.7983 0.6212 0.6200 1.0153 0.7191 0.7104 0.9791 0.5394 1.4503 1.2523 1.5056 1.1385 1.5015 0.5529 1.0003 1.0872 0.6335 0.6533 1.1058 0.9874 0.9980 0.7689 0.7831 1.7856 0.8175 2.2989 2.8102 3.7192 1.4872 1.2808 1.1523 1.6431 1.3156 1.2040 1.0660 1.2778 0.8627 1.7653 1.4871 1.5704 1.2511 1.9113 1.4529 1.8535 2.1530 11.4384 5.4754 1.3654 2.5959 2.8689 1.4022 2.8871 2.0582 1.6584 1.3972 9.9819 11.5060 10.5579 9.2158 10.3342 13.3249 5.5615 5.4707 5.9364 6.1758 6.2029 6.2611 6.2977 6.2830 6.3218 6.3520 6.4247 6.4491 6.5195 7.7035</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.5755 0.8692 3.2439 1.1782 0.2704 1.5830 0.3315 0.1031 2.1681 0.1099 1.4336 0.5257 3.9191 1.6035 1.5208 3.0156 1.0523 5.6333 0.5680 6.2244 2.6665 4.7121 22.3679 3.5339 3.8489 6.6021 34.7281 20.4032 36.3784 17.2295 15.7164 68.4233 16.0336 15.3313 4.8476 28.3794 16.2739 42.6412 22.3965 0.3501 25.5539 0.5314 5.4027 5.7688 4.0627 0.9269 1.3315 6.2130 0.2668 14.4501 55.8781 21.8955 216.7135 23.8611 25.0582 49.5816 9.0856 9.6819 21.3420 2.9927 1.2470 0.2543 2.8293 29.1670 5.9635 120.2174 9.4420 7.1462 41.8315 6.7908 1.8357 18.8264 38.0149 12.2806 32.7725 28.6795 12.4445 37.9529 15.0099 38.1200 124.3435 16.1163 16.7131 42.8937 178.1815 8.3745 27.6469 6.7092 6.1361 35.9778 16.5305 8.1618 2.0003 1.3387 5.3675 4.4741 8.9069 31.9728 24.3868</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="10395">0.02 0.02 0.00 0.03 0.04 0.25 0.13 0.13 -0.12 0.12 -0.06 -0.20 0.01 0.05 0.07 0.01 0.01 0.05 0.02 -0.03 0.03 0.01 0.09 0.10 0.00 0.04 0.04 0.01 0.04 0.07 0.00 0.01 0.03 0.00 0.04 0.14 0.00 0.02 0.03 -0.05 0.00 0.04 -0.04 -0.01 -0.03 0.01 -0.18 0.05 0.09 0.01 -0.11 -0.10 -0.03 0.01 -0.09 -0.05 -0.14 -0.15 -0.07 -0.10 -0.14 -0.08 -0.17 0.00 0.03 0.09 0.01 0.12 0.13 0.02 0.11 0.06 0.02 0.04 0.09 0.00 -0.01 0.02 0.00 0.01 0.01 -0.04 -0.21 0.14 0.04 -0.24 -0.01 0.02 -0.22 0.03 -0.10 -0.02 0.07 -0.09 -0.06 -0.19 -0.19 -0.09 -0.12 -0.18 -0.11 -0.25 0.18 0.15 -0.21 0.02 0.00 0.13 -0.01 -0.01 0.01 0.21 -0.21 0.03 -0.01 0.03 0.15 0.00 0.01 0.04 0.04 0.01 -0.04 0.05 0.00 -0.12 -0.02 -0.02 0.03 0.01 0.03 0.08 0.01 0.00 -0.02 0.05 0.03 0.01 -0.02 -0.01 0.01 0.04 0.05 0.08 -0.05 0.00 -0.02 -0.03 0.01 0.02 -0.05 0.15 -0.20 0.07 -0.05 0.03 -0.09 0.01 -0.11 -0.06 0.01 -0.02 -0.12 0.01 -0.16 -0.10 0.01 -0.11 0.11 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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                  </atom>
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                        id="a2"
                        x3="1.374332"
                        y3="2.525973"
                        z3="0.988711"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.400459"
                        y3="1.33512"
                        z3="-1.869539"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.106237"
                        y3="2.194961"
                        z3="0.266767"/>
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                        id="a5"
                        x3="-0.363406"
                        y3="-0.386151"
                        z3="0.916706"/>
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                        x3="-2.630387"
                        y3="-0.685513"
                        z3="-0.00411"/>
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                        x3="-4.106262"
                        y3="-0.264987"
                        z3="-0.078889"/>
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                        y3="0.362903"
                        z3="1.781034"/>
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                        x3="-1.709857"
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                        z3="0.801675"/>
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                        y3="-1.826555"
                        z3="-0.713581"/>
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                        id="a12"
                        x3="1.5296"
                        y3="1.270817"
                        z3="0.927337"/>
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                        y3="-2.245384"
                        z3="-0.62449"/>
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                        z3="0.054754"/>
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                        z3="-0.215587"/>
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                        z3="1.271805"/>
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                        x3="-4.201599"
                        y3="1.203543"
                        z3="-0.488984"/>
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                        x3="3.523758"
                        y3="1.621845"
                        z3="-0.503381"/>
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                        y3="-1.10906"
                        z3="-0.976442"/>
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                        id="a20"
                        x3="4.636271"
                        y3="1.221034"
                        z3="-1.259067"/>
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                        id="a21"
                        x3="4.861827"
                        y3="-0.158556"
                        z3="-1.485879"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.596305"
                        y3="-0.857341"
                        z3="-0.870354"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.121492"
                        y3="1.013089"
                        z3="2.506746"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.267139"
                        y3="-0.370584"
                        z3="2.321722"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.039246"
                        y3="0.924225"
                        z3="1.344131"/>
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                        id="a26"
                        x3="-2.882099"
                        y3="-2.38283"
                        z3="-1.348822"/>
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                        id="a27"
                        x3="-0.487858"
                        y3="-3.115849"
                        z3="-1.188276"/>
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                        id="a28"
                        x3="-4.741578"
                        y3="-1.542191"
                        z3="1.581232"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.398831"
                        y3="0.151614"
                        z3="2.057903"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.907906"
                        y3="-0.238572"
                        z3="1.186361"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.325448"
                        y3="2.679061"
                        z3="-0.298834"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.103943"
                        y3="-2.173405"
                        z3="-1.18716"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.324049"
                        y3="1.968869"
                        z3="-1.666903"/>
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                        id="a34"
                        x3="5.724471"
                        y3="-0.492886"
                        z3="-2.072426"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.408528"
                        y3="2.302015"
                        z3="-2.110266"/>
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               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.2450999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H14O3S/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15/h2-8,10,19H,9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,20,21,18,19,11,13,10,8,7,6,5,14,12,9,15,17,2,3,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.1,20.1/rA:35SO1OO1C3C3CCC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s5;s1s5;s5s6;s6;s2s8;s9s11;s12;s1s14;s7;s3s4s7;s14;s15;s18;s19s20;s7;s8;s8;s10;s11;s13;s16;s16;s16;s18;s19;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
