<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000080975</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Jun-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="-4.2285"
                        y3="-0.3140"
                        z3="0.0469"/>
                  <atom elementType="S"
                        id="a2"
                        x3="4.2577"
                        y3="-0.0047"
                        z3="0.0455"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.2623"
                        y3="2.8686"
                        z3="0.0277"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.6500"
                        y3="-0.4014"
                        z3="-1.5302"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.6790"
                        y3="0.0626"
                        z3="-1.5327"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.4419"
                        y3="-1.6360"
                        z3="0.6174"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.8734"
                        y3="0.8556"
                        z3="0.6228"/>
                  <atom elementType="O" id="a8" x3="4.4722" y3="1.3241" z3="0.5994"/>
                  <atom elementType="O"
                        id="a9"
                        x3="4.9019"
                        y3="-1.1675"
                        z3="0.6358"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.2518"
                        y3="0.5080"
                        z3="0.0425"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.2228"
                        y3="-0.8253"
                        z3="0.0509"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.5107"
                        y3="0.0014"
                        z3="0.0454"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.6071"
                        y3="-1.0617"
                        z3="0.0523"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.6361"
                        y3="0.7442"
                        z3="0.0411"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.5397"
                        y3="-0.3189"
                        z3="0.0481"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.6720"
                        y3="1.5657"
                        z3="0.0356"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.7011"
                        y3="-1.8831"
                        z3="0.0578"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.0440"
                        y3="1.3125"
                        z3="0.0371"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.0731"
                        y3="-1.6299"
                        z3="0.0564"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.9712"
                        y3="-2.0872"
                        z3="0.0511"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.0323"
                        y3="1.7548"
                        z3="0.0082"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.3590"
                        y3="-2.9160"
                        z3="0.0625"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.7351"
                        y3="2.1513"
                        z3="0.0238"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.7574"
                        y3="-2.4736"
                        z3="0.0537"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.5903"
                        y3="2.9545"
                        z3="0.4820"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.2178"
                        y3="-1.1239"
                        z3="-2.0439"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.2472"
                        y3="0.7788"
                        z3="-2.0554"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
               </bondArray>
               <formula concise="C 10 H 8 O 7 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.2327999999999</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/C10H8O7S2/c11-10-5-8(19(15,16)17)3-6-1-2-7(4-9(6)10)18(12,13)14/h1-5,11-12,15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,13,14,18,11,15,12,10,16,3,5,8,9,4,6,7,2,1/E:(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,16.1,17.1/rA:27SSOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2;s1;s1;s2;s2;;s10;s1;s11s12;s10;s2s14;s3s10;s11;s12s16;s15s17;s13;s14;s17;s18;s19;s3;s4;s5;/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-27356.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=000080975.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000080975</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">32 32 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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="27">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 1 1 2 2 2 2 3 3 4 5 10 10 10 11 11 12 12 13 14 14 15 16 17 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">4 6 7 12 5 8 9 15 16 25 26 27 11 14 16 13 17 13 18 20 15 21 19 18 19 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.6348 1.4556 1.4545 1.7465 1.6349 1.4555 1.4545 1.7465 1.3658 0.9699 0.9863 0.9862 1.4153 1.4043 1.4043 1.4043 1.4045 1.3952 1.3917 1.0882 1.3953 1.086 1.3916 1.3952 1.3952 1.0881 1.0869 1.0863</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">4 4 4 6 6 7 5 5 5 8 8 9 16 1 2 11 11 14 10 10 13 1 1 13 11 11 12 10 10 15 2 2 14 3 3 10 11 11 19 12 12 16 15 15 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">6 7 12 7 12 12 8 9 15 9 15 15 25 26 27 14 16 16 13 17 17 13 18 18 12 20 20 15 21 21 14 19 19 10 18 18 19 22 22 16 23 23 17 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">106.963 108.0982 105.2136 120.6737 107.9719 106.9311 106.9661 108.0928 105.2088 120.673 107.9773 106.9327 110.2103 115.3824 115.3856 119.2764 119.2732 121.4503 119.2845 119.2728 121.4427 119.9587 119.9975 120.0438 120.6716 119.2382 120.0886 120.6797 121.0765 118.2246 119.9984 119.9553 120.0463 121.4109 117.9119 120.6771 120.6776 120.5411 118.7812 120.0497 120.9223 119.0262 120.0472 121.3626 118.5884</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">6 7 12 4 4 6 6 7 7 8 9 15 5 5 8 8 9 9 25 25 14 14 16 16 11 11 16 16 11 11 14 14 10 10 17 17 10 10 13 13 1 1 18 18 1 1 13 13 10 10 21 21 2 2 14 14 3 3 10 10 11 11 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">4 4 4 12 12 12 12 12 12 5 5 5 15 15 15 15 15 15 16 16 11 11 11 11 14 14 14 14 16 16 16 16 13 13 13 13 17 17 17 17 13 13 13 13 18 18 18 18 15 15 15 15 19 19 19 19 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">26 26 26 13 18 13 18 13 18 27 27 27 14 19 14 19 14 19 10 18 13 17 13 17 15 21 15 21 3 18 3 18 12 20 12 20 19 22 19 22 11 20 11 20 16 23 16 23 2 19 2 19 17 24 17 24 12 23 12 23 15 24 15 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">-52.838 175.801 61.8232 -89.9978 89.9914 23.9605 -156.0502 155.2117 -24.799 -52.8481 175.7935 61.8185 -89.9672 89.9969 23.9949 -156.041 155.25 -24.7858 -29.9566 150.0217 -179.9999 0.0069 -0.0069 180.0 -0.0103 178.3652 179.9968 -1.6277 179.9844 0.0066 -0.0227 179.9995 0.0055 179.5378 179.9985 -0.4692 -0.0018 -179.8892 -179.9948 0.1178 179.9857 0.4573 -0.0036 -179.5319 -179.9861 -0.4721 0.0032 179.5171 179.9725 0.0084 1.5516 -178.4125 -179.9672 -0.4736 -0.0032 179.4905 -179.9833 0.4936 -0.0047 -179.5278 -0.0001 -179.5078 179.8893 0.3816</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">147</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 9591 NPrTT= 48626 LenC2= 7991 LenP2D= 25566.</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= 222 RedAO= T EigKep= 3.02D-04 NBF= 222</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 20 out of a maximum of 147</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="75">0.00215 0.00269 0.00463 0.00979 0.01727 0.01784 0.01802 0.01998 0.02003 0.02050 0.02086 0.02093 0.02099 0.02107 0.02119 0.02151 0.02170 0.02173 0.02180 0.02325 0.09410 0.10754 0.11122 0.12014 0.13374 0.15816 0.15854 0.15939 0.15997 0.16006 0.16015 0.16045 0.16206 0.16683 0.18269 0.19456 0.20878 0.22495 0.23566 0.23604 0.23999 0.24537 0.24636 0.24977 0.25005 0.25190 0.27361 0.27853 0.29150 0.30830 0.35026 0.35053 0.35192 0.35250 0.35343 0.38809 0.41814 0.42265 0.43644 0.44791 0.45035 0.45647 0.45710 0.46314 0.46422 0.46724 0.50195 0.50294 0.50666 0.51413 0.53295 0.58644 0.85524 0.93508 0.93956</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.04345047D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00176931 0.00000209 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000163 0.00000015 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="137">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="137">3.50603 3.05502 3.05518 3.54737 3.50424 3.05830 3.05497 3.53819 2.62842 1.86850 1.89295 1.89306 2.74521 2.70258 2.73410 2.70256 2.71209 2.62081 2.66645 2.06791 2.62044 2.07386 2.68035 2.64495 2.63503 2.06904 2.06542 2.06625 1.90514 1.89392 1.65792 2.10991 1.91289 1.92987 1.90732 1.89186 1.66277 2.11231 1.90365 1.93244 1.98007 1.88083 1.88285 2.07149 2.07729 2.13440 2.09092 2.08587 2.10639 2.05004 2.04494 2.18809 2.05056 2.11800 2.11454 2.06943 2.15117 2.06252 2.04303 2.06537 2.17471 2.15140 2.02583 2.10595 2.11815 2.07135 2.09367 2.05346 2.12809 2.10146 2.04662 2.10527 2.13120 1.26732 -1.06422 -3.04789 -1.65937 1.49762 0.30204 -2.82415 2.67052 -0.45568 1.30407 -1.03073 -3.01863 -1.71433 1.44043 0.24924 -2.87919 2.61504 -0.51339 -0.04508 3.10044 -3.12838 0.01471 0.01361 -3.12648 -0.01188 -3.14078 3.12930 0.00040 3.13109 -0.01460 -0.01008 3.12741 -0.00484 -3.13223 3.13523 0.00784 -0.00951 3.13458 3.13360 -0.00550 -3.12832 -0.00090 -0.00352 3.12390 3.12752 0.00597 0.00268 -3.11887 -3.12365 0.00387 0.00590 3.13343 3.12894 0.00206 0.00158 -3.12530 -3.13878 -0.01691 0.00664 3.12850 0.00134 3.12798 3.14040 -0.01614</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="137">-0.00003 0.00001 -0.00006 0.00005 -0.00003 0.00003 -0.00008 0.00006 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="137">0.00014 0.00012 -0.00013 0.00027 0.00014 0.00014 -0.00016 0.00034 -0.00007 0.00002 0.00001 0.00000 0.00000 0.00010 0.00004 0.00007 0.00003 -0.00002 0.00001 0.00001 -0.00005 0.00002 0.00003 0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00011 0.00007 0.00006 0.00023 -0.00008 -0.00014 -0.00018 -0.00002 0.00021 0.00011 -0.00006 -0.00004 -0.00003 0.00009 -0.00006 -0.00005 0.00006 -0.00001 -0.00005 -0.00004 0.00008 -0.00004 0.00005 0.00000 -0.00006 0.00003 0.00004 -0.00009 -0.00001 0.00011 -0.00002 0.00010 -0.00008 -0.00002 -0.00003 0.00005 -0.00001 -0.00001 0.00002 -0.00005 0.00005 0.00001 0.00086 0.00098 0.00093 0.00032 0.00028 0.00033 0.00028 0.00030 0.00025 0.00016 0.00028 0.00013 -0.00153 -0.00181 -0.00134 -0.00163 -0.00143 -0.00171 -0.00056 -0.00047 0.00069 0.00061 0.00044 0.00036 -0.00054 -0.00100 -0.00029 -0.00075 -0.00051 -0.00060 -0.00076 -0.00085 0.00000 -0.00012 0.00009 -0.00004 -0.00022 -0.00021 -0.00030 -0.00030 -0.00038 -0.00025 -0.00033 -0.00021 0.00023 0.00041 0.00019 0.00036 -0.00020 0.00010 0.00023 0.00053 0.00059 0.00058 0.00029 0.00027 0.00021 0.00004 0.00030 0.00012 -0.00022 -0.00020 -0.00022 -0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="137">-0.00018 -0.00001 -0.00005 0.00002 -0.00018 0.00001 -0.00008 0.00007 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 0.00000 0.00000 0.00001 -0.00001 0.00008 -0.00002 -0.00009 0.00003 -0.00007 0.00005 0.00018 -0.00007 -0.00009 -0.00005 -0.00012 0.00015 -0.00008 0.00016 0.00019 -0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00003 0.00002 -0.00005 -0.00002 0.00005 -0.00003 0.00007 -0.00010 0.00003 0.00002 0.00001 -0.00003 -0.00002 -0.00002 0.00003 0.00000 0.00002 -0.00003 0.00058 0.00050 0.00049 0.00023 0.00030 0.00026 0.00033 0.00027 0.00034 -0.00002 -0.00004 -0.00014 -0.00116 -0.00111 -0.00103 -0.00098 -0.00108 -0.00103 -0.00051 -0.00076 -0.00008 -0.00010 0.00004 0.00002 0.00009 0.00004 -0.00003 -0.00008 -0.00023 0.00004 -0.00010 0.00016 -0.00013 0.00009 -0.00010 0.00012 0.00004 0.00006 0.00002 0.00003 0.00021 0.00000 0.00014 -0.00008 -0.00013 -0.00009 -0.00005 -0.00001 0.00002 -0.00003 0.00007 0.00002 -0.00008 -0.00010 -0.00003 -0.00005 0.00021 0.00017 -0.00004 -0.00008 0.00003 0.00005 0.00001 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="137">-0.00005 0.00011 -0.00018 0.00029 -0.00004 0.00015 -0.00024 0.00041 -0.00009 0.00000 0.00000 -0.00001 -0.00002 0.00009 0.00006 0.00004 0.00002 -0.00001 -0.00001 0.00001 -0.00006 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00007 0.00000 -0.00011 -0.00008 0.00001 0.00010 0.00042 -0.00016 -0.00023 -0.00023 -0.00015 0.00036 0.00003 0.00009 0.00015 -0.00004 0.00006 -0.00002 -0.00004 0.00004 0.00000 -0.00003 -0.00006 0.00009 -0.00004 0.00002 0.00002 -0.00003 0.00005 -0.00001 -0.00012 0.00004 0.00008 0.00004 0.00000 -0.00005 -0.00001 -0.00002 0.00002 -0.00003 -0.00003 0.00005 -0.00005 0.00007 -0.00002 0.00144 0.00148 0.00142 0.00055 0.00057 0.00058 0.00061 0.00057 0.00060 0.00014 0.00024 -0.00002 -0.00269 -0.00293 -0.00237 -0.00261 -0.00251 -0.00274 -0.00107 -0.00124 0.00061 0.00051 0.00049 0.00038 -0.00045 -0.00096 -0.00032 -0.00083 -0.00074 -0.00056 -0.00087 -0.00069 -0.00012 -0.00003 -0.00001 0.00008 -0.00018 -0.00016 -0.00029 -0.00026 -0.00017 -0.00026 -0.00020 -0.00029 0.00010 0.00032 0.00013 0.00035 -0.00018 0.00007 0.00030 0.00056 0.00051 0.00047 0.00025 0.00022 0.00042 0.00021 0.00026 0.00005 -0.00019 -0.00016 -0.00022 -0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="137">3.50599 3.05513 3.05500 3.54766 3.50420 3.05846 3.05473 3.53860 2.62833 1.86850 1.89295 1.89305 2.74519 2.70267 2.73416 2.70260 2.71212 2.62079 2.66643 2.06792 2.62038 2.07386 2.68035 2.64495 2.63504 2.06904 2.06543 2.06625 1.90521 1.89392 1.65781 2.10984 1.91290 1.92997 1.90773 1.89170 1.66254 2.11208 1.90351 1.93280 1.98009 1.88092 1.88300 2.07145 2.07736 2.13438 2.09088 2.08591 2.10639 2.05001 2.04488 2.18818 2.05052 2.11802 2.11456 2.06940 2.15122 2.06251 2.04291 2.06540 2.17479 2.15144 2.02584 2.10590 2.11815 2.07134 2.09370 2.05343 2.12806 2.10151 2.04657 2.10534 2.13117 1.26875 -1.06274 -3.04648 -1.65883 1.49819 0.30262 -2.82355 2.67109 -0.45508 1.30421 -1.03049 -3.01865 -1.71702 1.43750 0.24687 -2.88180 2.61253 -0.51614 -0.04615 3.09920 -3.12777 0.01522 0.01410 -3.12609 -0.01233 3.14145 3.12898 -0.00043 3.13036 -0.01517 -0.01095 3.12672 -0.00496 -3.13226 3.13522 0.00791 -0.00969 3.13442 3.13331 -0.00576 -3.12849 -0.00115 -0.00372 3.12361 3.12762 0.00629 0.00281 -3.11852 -3.12383 0.00395 0.00621 3.13398 3.12944 0.00253 0.00183 -3.12508 -3.13835 -0.01670 0.00690 3.12855 0.00115 3.12782 3.14019 -0.01632</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">0.000084 0.000014 0.008807 0.001769</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">-1.523334e-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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 1 1 2 2 2 2 3 3 4 5 10 10 10 11 11 12 12 13 14 14 15 16 17 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">4 6 7 12 5 8 9 15 16 25 26 27 11 14 16 13 17 13 18 20 15 21 19 18 19 22 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.8553 1.6166 1.6167 1.8772 1.8544 1.6184 1.6166 1.8723 1.3909 0.9888 1.0017 1.0018 1.4527 1.4301 1.4468 1.4301 1.4352 1.3869 1.411 1.0943 1.3867 1.0974 1.4184 1.3996 1.3944 1.0949 1.093 1.0934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">4 4 4 6 6 7 5 5 5 8 8 9 16 1 2 11 11 14 10 10 13 1 1 13 11 11 12 10 10 15 2 2 14 3 3 10 11 11 19 12 12 16 15 15 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">6 7 12 7 12 12 8 9 15 9 15 15 25 26 27 14 16 16 13 17 17 13 18 18 12 20 20 15 21 21 14 19 19 10 18 18 19 22 22 16 23 23 17 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="45">109.1563 108.5139 94.9919 120.8892 109.6005 110.5732 109.2813 108.3958 95.2698 121.0265 109.0713 110.7206 113.4495 107.7636 107.8794 118.6878 119.0202 122.292 119.801 119.5117 120.6873 117.4585 117.1663 125.3685 117.4884 121.3522 121.1542 118.5699 123.2528 118.1735 117.0569 118.3367 124.6017 123.2661 116.0717 120.6618 121.3613 118.6798 119.9587 117.6548 121.9303 120.4049 117.2629 120.623 122.1085</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">6 7 12 4 4 6 6 7 7 8 9 15 5 5 8 8 9 9 25 25 14 14 16 16 11 11 16 16 11 11 14 14 10 10 17 17 10 10 13 13 1 1 18 18 1 1 13 13 10 10 21 21 2 2 14 14 3 3 10 10 11 11 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">4 4 4 12 12 12 12 12 12 5 5 5 15 15 15 15 15 15 16 16 11 11 11 11 14 14 14 14 16 16 16 16 13 13 13 13 17 17 17 17 13 13 13 13 18 18 18 18 15 15 15 15 19 19 19 19 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">26 26 26 13 18 13 18 13 18 27 27 27 14 19 14 19 14 19 10 18 13 17 13 17 15 21 15 21 3 18 3 18 12 20 12 20 19 22 19 22 11 20 11 20 16 23 16 23 2 19 2 19 17 24 17 24 12 23 12 23 15 24 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">72.6118 -60.9756 -174.6314 -95.075 85.8071 17.3057 -161.8122 153.0093 -26.1086 74.7177 -59.0562 -172.955 -98.2236 82.5303 14.2807 -164.9654 149.8307 -29.4153 -2.5831 177.6421 -179.2432 0.8429 0.7799 -179.1339 -0.6804 180.0468 179.2957 0.0229 179.3984 -0.8368 -0.5776 179.1872 -0.2773 -179.4637 179.6355 0.4491 -0.545 179.598 179.542 -0.315 -179.2394 -0.0513 -0.2019 178.9863 179.1935 0.3422 0.1534 -178.6979 -178.9718 0.2219 0.3383 179.5321 179.2748 0.118 0.0905 -179.0663 -179.8386 -0.9689 0.3804 179.2501 0.0767 179.2201 179.9319</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-4.2285"
                                 y3="-0.3140"
                                 z3="0.0469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.2577"
                                 y3="-0.0047"
                                 z3="0.0455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.2623"
                                 y3="2.8686"
                                 z3="0.0277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.6500"
                                 y3="-0.4014"
                                 z3="-1.5302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.6790"
                                 y3="0.0626"
                                 z3="-1.5327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.4419"
                                 y3="-1.6360"
                                 z3="0.6174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.8734"
                                 y3="0.8556"
                                 z3="0.6228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="4.4722" y3="1.3241" z3="0.5994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="4.9019"
                                 y3="-1.1675"
                                 z3="0.6358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.2518"
                                 y3="0.5080"
                                 z3="0.0425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.2228"
                                 y3="-0.8253"
                                 z3="0.0509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.5107"
                                 y3="0.0014"
                                 z3="0.0454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.6071"
                                 y3="-1.0617"
                                 z3="0.0523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.6361"
                                 y3="0.7442"
                                 z3="0.0411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.5397"
                                 y3="-0.3189"
                                 z3="0.0481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.6720"
                                 y3="1.5657"
                                 z3="0.0356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.7011"
                                 y3="-1.8831"
                                 z3="0.0578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.0440"
                                 y3="1.3125"
                                 z3="0.0371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.0731"
                                 y3="-1.6299"
                                 z3="0.0564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.9712"
                                 y3="-2.0872"
                                 z3="0.0511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.0323"
                                 y3="1.7548"
                                 z3="0.0082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.3590"
                                 y3="-2.9160"
                                 z3="0.0625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.7351"
                                 y3="2.1513"
                                 z3="0.0238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.7574"
                                 y3="-2.4736"
                                 z3="0.0537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.5903"
                                 y3="2.9545"
                                 z3="0.4820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.2178"
                                 y3="-1.1239"
                                 z3="-2.0439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.2472"
                                 y3="0.7788"
                                 z3="-2.0554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 8 O 7 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.2327999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H8O7S2/c11-10-5-8(19(15,16)17)3-6-1-2-7(4-9(6)10)18(12,13)14/h1-5,11-12,15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,13,14,18,11,15,12,10,16,3,5,8,9,4,6,7,2,1/E:(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,16.1,17.1/rA:27SSOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2;s1;s1;s2;s2;;s10;s1;s11s12;s10;s2s14;s3s10;s11;s12s16;s15s17;s13;s14;s17;s18;s19;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 8.491835 0.000000 5.085278 5.355984 0.000000 1.634792 9.054685 5.689628 0.000000 9.054309 1.634851 5.892786 9.340532 0.000000 1.455573 8.869681 6.173186 2.485906 9.523602 0.000000 1.454483 9.189689 5.066415 2.503071 9.824631 2.528694 0.000000 8.870784 1.455515 5.012765 9.525076 2.485960 9.392747 9.357365 0.000000 9.189095 1.454494 6.582465 9.824320 2.503043 9.355556 9.982464 2.528643 0.000000 4.555084 4.038577 2.415978 5.227622 4.720142 5.192116 5.169647 4.334505 4.978226 0.000000 4.038202 4.555030 3.694184 4.720134 5.227217 4.333470 4.978009 5.192668 5.169309 1.415275 0.000000 1.746515 6.768403 3.643687 2.687260 7.361109 2.595727 2.577867 7.128628 7.527386 2.808569 2.432684 0.000000 2.725953 5.959293 4.154076 3.492784 6.579615 2.947075 3.830173 6.553568 6.535958 2.433015 1.404341 1.395250 0.000000 5.959308 2.726473 2.849066 6.580003 3.492945 6.552828 6.536389 2.948126 3.830628 1.404307 2.432886 4.212804 3.712108 0.000000 6.768202 1.746497 4.244028 7.361360 2.687206 7.127524 7.527535 2.595754 2.577887 2.432752 2.808533 5.060547 4.212804 1.395250 0.000000 4.022697 5.173799 1.365820 4.705921 5.775126 4.980112 4.301257 5.180640 6.236905 1.404344 2.432878 2.414114 2.788893 2.449942 3.723827 0.000000 5.173311 4.022181 4.848474 5.775071 4.705223 5.179253 6.236566 4.980026 4.300336 2.432995 1.404486 3.723863 2.450003 2.788765 2.413973 3.712158 0.000000 2.723534 6.437896 2.365585 3.490719 7.016071 3.844519 2.925287 6.540426 7.399619 2.432683 2.808407 1.391712 2.414112 3.723724 4.865377 1.395169 4.212821 0.000000 6.437534 2.722842 5.068670 7.016166 3.490059 6.539112 7.399485 3.844040 2.924317 2.808548 2.432811 4.865438 3.723807 2.414033 1.391584 4.212822 1.395169 5.060494 0.000000 2.870481 6.567803 5.242217 3.538135 7.166256 2.574614 4.172491 7.311293 6.958967 3.417143 2.156222 2.157161 1.088219 4.585798 4.845112 3.877092 2.680091 3.400508 4.070075 0.000000 6.593864 2.837188 2.550710 7.188116 3.498991 7.333752 6.991065 2.547181 4.143468 2.173906 3.426983 4.869768 4.602157 1.085988 2.135247 2.711042 3.874128 4.100328 3.385289 5.548947 0.000000 5.274069 4.865780 5.817974 5.826662 5.484444 4.999495 6.474327 5.931705 4.901415 3.425736 2.170173 4.092272 2.702606 3.876662 3.391252 4.598839 1.088089 4.863668 2.142949 2.473231 4.961779 0.000000 2.882444 7.317654 2.574738 3.549371 7.858387 4.196328 2.570985 7.277414 8.349416 3.409158 3.895194 2.161687 3.405373 4.592126 5.824602 2.144632 5.299529 1.086914 6.116970 4.306875 4.783885 5.937380 0.000000 7.312094 2.889020 6.136641 7.853173 3.555492 7.269749 8.344852 4.202482 2.577522 3.894624 3.405656 5.820530 4.587191 3.407596 2.165677 5.298779 2.139410 6.114595 1.086326 4.744362 4.290362 2.438876 7.180400 0.000000 5.838941 4.732570 0.969894 6.540012 5.398108 6.812787 5.854675 4.212023 5.966945 2.508606 3.890227 4.304372 4.598160 2.484656 3.834524 1.929103 4.857427 3.135863 4.836999 5.671481 1.934717 5.890013 3.451574 5.860378 0.000000 2.242208 8.800699 5.989788 0.986251 8.990114 2.719372 3.385191 9.407223 9.505347 5.195526 4.520771 2.923297 3.348683 6.488849 7.119571 4.912328 5.402694 3.871952 6.651520 3.219345 7.180653 5.347489 4.147375 7.407768 6.792006 0.000000 8.800646 2.242267 5.389078 8.990488 0.986209 9.406146 9.505998 2.719548 3.385155 4.520812 5.195242 7.119475 6.488657 3.348784 2.923220 5.402779 4.911838 6.651510 3.871466 7.163784 3.180692 5.766728 7.413457 4.152820 4.954290 8.676210 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9282899 0.1348450 0.1240177</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <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">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <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">16  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <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">18  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="222">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="222">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  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  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="222">0.74092 1.22756 0.97488 1.00647 1.16564 0.35537 1.80051 1.80135 1.79697 0.20787 0.20664 0.20880 0.76156 0.77336 0.71128 0.44498 0.22681 0.41230 0.74092 1.22756 0.97489 1.00644 1.16517 0.35580 1.80054 1.80133 1.79699 0.20786 0.20663 0.20879 0.76191 0.77309 0.71146 0.44326 0.22672 0.41399 1.13224 0.85948 0.94827 0.88612 1.13753 1.09010 1.25544 0.31151 0.31338 0.45873 1.13235 0.85941 0.94056 0.94544 1.25022 1.20368 1.00908 0.51777 0.42581 0.29123 1.13235 0.85941 0.94059 0.94550 1.25107 1.20574 1.00615 0.51759 0.42862 0.28776 1.13256 0.85902 0.96133 1.00920 1.23700 0.99058 1.17448 0.46096 0.29302 0.41337 1.13259 0.85897 0.96606 1.01628 1.20314 1.04194 1.14742 0.42188 0.32380 0.39981 1.13256 0.85903 0.96058 1.01010 1.23689 0.98886 1.17754 0.46220 0.29255 0.41656 1.13259 0.85897 0.96617 1.01691 1.20276 1.04429 1.14505 0.42101 0.32567 0.39783 1.17420 0.81372 0.75319 0.40529 0.92801 0.93320 0.81203 -0.12790 -0.16205 0.21876 1.17428 0.81372 0.76137 0.38674 0.94228 0.92896 0.77707 -0.17149 -0.33792 0.19525 1.17423 0.81385 0.74785 0.56352 0.86794 0.95972 0.84350 -0.07106 0.06680 0.25665 1.17429 0.81391 0.74568 0.58288 0.91769 0.95694 0.76902 0.02510 0.23074 0.22300 1.17429 0.81390 0.74532 0.56276 0.92690 0.95198 0.76221 -0.03708 0.20322 0.23352 1.17422 0.81383 0.74608 0.58462 0.86480 0.95839 0.85036 -0.06419 0.09130 0.24748 1.17435 0.81383 0.77344 0.28553 0.96034 0.79864 0.81241 -0.02755 0.02130 0.19942 1.17435 0.81394 0.75483 0.56482 0.92727 0.95304 0.74650 0.10014 0.15568 0.22961 1.17427 0.81398 0.74726 0.57301 0.93127 0.94582 0.77822 0.06426 0.14053 0.20321 1.17434 0.81398 0.75290 0.54948 0.94899 0.93780 0.74668 0.02271 0.07792 0.20091 0.51172 0.19434 0.51597 0.23469 0.51575 0.21559 0.50499 0.17996 0.51038 0.19548 0.48986 0.13693 0.46994 0.12982 0.46989 0.12916</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.2512 -0.6858 -4.1998</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4356</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-190.9844 -121.2919 -122.5947</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">9.6964 0.4329 3.5225</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-46.0274 23.6651 22.3623 9.6964 0.4329 3.5225</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-6.2558 -9.8706 -11.9131 12.3543 16.0250 -78.7639 -0.1793 5.3334 -7.3494 -32.5379</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10806.7020 -1133.5868 -321.1719 124.1634 -6.3063 -52.4664 31.8654 -1.8365 1.4525 -1767.6871 -1503.4992 -250.0381 11.4197 17.9229 53.3743</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="-4.318554"
                                 y3="-0.477702"
                                 z3="0.0729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.355021"
                                 y3="0.146185"
                                 z3="0.07298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.42976"
                                 y3="2.939378"
                                 z3="0.144591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.525714"
                                 y3="-0.328293"
                                 z3="-1.764746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.590803"
                                 y3="-0.037419"
                                 z3="-1.757149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.538526"
                                 y3="-2.019086"
                                 z3="0.507972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.152633"
                                 y3="0.711991"
                                 z3="0.781957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.546821"
                                 y3="1.699898"
                                 z3="0.483293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.192118"
                                 y3="-1.021014"
                                 z3="0.814851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.239867"
                                 y3="0.534696"
                                 z3="0.075998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.200942"
                                 y3="-0.849299"
                                 z3="0.051662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.483603"
                                 y3="-0.081854"
                                 z3="0.063142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.599102"
                                 y3="-1.149858"
                                 z3="0.042269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.643565"
                                 y3="0.808349"
                                 z3="0.068389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.527406"
                                 y3="-0.260036"
                                 z3="0.052519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.752612"
                                 y3="1.586975"
                                 z3="0.107537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.774603"
                                 y3="-1.901862"
                                 z3="0.039166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.118281"
                                 y3="1.280635"
                                 z3="0.097015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.141187"
                                 y3="-1.624749"
                                 z3="0.038576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.959296"
                                 y3="-2.183127"
                                 z3="0.03275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.058747"
                                 y3="1.824065"
                                 z3="0.086134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.427245"
                                 y3="-2.940127"
                                 z3="0.027573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.864446"
                                 y3="2.078451"
                                 z3="0.133277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.894832"
                                 y3="-2.416938"
                                 z3="0.041732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.543096"
                                 y3="3.110611"
                                 z3="0.188151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.50118"
                                 y3="-0.424609"
                                 z3="-1.97116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.571339"
                                 y3="0.033638"
                                 z3="-1.94958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 8 O 7 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.2327999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H8O7S2/c11-10-5-8(19(15,16)17)3-6-1-2-7(4-9(6)10)18(12,13)14/h1-5,11-12,15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,13,14,18,11,15,12,10,16,3,5,8,9,4,6,7,2,1/E:(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,16.1,17.1/rA:27SSOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2;s1;s1;s2;s2;;s10;s1;s11s12;s10;s2s14;s3s10;s11;s12s16;s15s17;s13;s14;s17;s18;s19;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 8.695984 0.000000 5.177286 5.540865 0.000000 1.855312 9.081290 5.576745 0.000000 9.106018 1.854366 6.138728 9.121159 0.000000 1.616645 9.163668 6.449835 2.832700 9.612618 0.000000 1.616731 9.550826 5.260516 2.821510 10.096694 2.812646 0.000000 9.138119 1.618384 5.139784 9.564420 2.835451 9.817076 9.754208 0.000000 9.555028 1.616619 6.909375 10.078217 2.818549 9.786509 10.488960 2.815973 0.000000 4.669492 4.133455 2.497119 5.181105 4.755879 5.435204 5.441403 4.480339 5.243179 0.000000 4.134400 4.663502 3.796718 4.719580 5.185727 4.515668 5.243110 5.406104 5.449499 1.452703 0.000000 1.877188 6.842433 3.654142 2.751749 7.304974 2.858924 2.875867 7.264849 7.769413 2.792416 2.408245 0.000000 2.801455 6.093624 4.254372 3.536288 6.541433 3.100427 4.079363 6.788813 6.836238 2.494126 1.430131 1.386870 0.000000 6.099246 2.791143 2.974183 6.535468 3.568490 6.812185 6.834236 3.065273 4.061527 1.430144 2.479976 4.222085 3.788158 0.000000 6.849450 1.872328 4.357701 7.283792 2.753554 7.295827 7.775598 2.846918 2.874183 2.421773 2.791257 5.014188 4.221369 1.386677 0.000000 4.120683 5.307070 1.390899 4.627094 5.887936 5.243774 4.536588 5.313938 6.530063 1.446825 2.498578 2.404848 2.865495 2.519813 3.764704 0.000000 5.288631 4.124928 4.989911 5.815805 4.611537 5.335060 6.520437 5.234458 4.570778 2.494817 1.435177 3.732146 2.489979 2.846259 2.401685 3.809074 0.000000 2.816652 6.572001 2.367445 3.442461 7.084278 4.112740 3.162246 6.689437 7.697714 2.473404 2.866158 1.411022 2.485928 3.791485 4.894697 1.399645 4.301210 0.000000 6.560880 2.835217 5.239491 7.027115 3.427077 6.707787 7.694985 4.127726 3.205507 2.877433 2.467198 4.875430 3.770318 2.483643 1.418380 4.323656 1.394397 5.156330 0.000000 2.911388 6.730373 5.347153 3.641141 7.121208 2.627769 4.374977 7.590154 7.287312 3.496391 2.207094 2.165911 1.094292 4.683034 4.881513 3.959211 2.748337 3.468004 4.138332 0.000000 6.779990 2.843999 2.727637 7.170323 3.643367 7.646683 7.329726 2.522631 4.294592 2.229551 3.500608 4.926053 4.714446 1.097438 2.136410 2.821419 3.941289 4.212243 3.450127 5.674954 0.000000 5.346793 4.995479 5.942788 5.879276 5.380164 5.073261 6.711341 6.221609 5.196808 3.480208 2.183291 4.079709 2.703953 3.941087 3.405024 4.679007 1.094891 4.929437 2.160541 2.503728 5.036144 0.000000 2.941427 7.473820 2.582444 3.486362 7.976926 4.442156 2.742955 7.429178 8.659067 3.467451 3.958867 2.194739 3.468624 4.683965 5.877679 2.168421 5.393925 1.092972 6.227280 4.357803 4.929985 6.002710 0.000000 7.469574 2.950039 6.305046 7.917721 3.431385 7.458584 8.666016 4.457845 2.797113 3.970158 3.470073 5.863500 4.669147 3.459603 2.188000 5.416595 2.181898 6.229478 1.093414 4.859764 4.322860 2.522481 7.306585 0.000000 6.043584 4.830307 0.988770 6.429052 5.484361 7.227652 6.208648 4.255236 6.251119 2.596126 4.031515 4.400951 4.770942 2.554563 3.913713 2.001705 5.020028 3.231106 4.999991 5.857455 1.990680 6.053977 3.560857 6.008819 0.000000 2.362119 10.082114 6.442990 1.001707 10.101675 3.100831 2.998833 10.559366 11.066354 6.170150 5.688998 3.655357 4.450404 7.531755 8.281339 5.560248 6.753455 4.316157 7.992820 4.433169 8.151165 6.743070 4.200754 8.860820 7.327597 0.000000 10.107515 2.362804 6.988709 10.105228 1.001763 10.604839 11.087156 3.121687 2.982981 5.725261 6.172825 8.303401 7.535472 4.483278 3.655156 6.829124 5.541655 8.054427 4.297551 8.096551 4.437123 6.262117 8.926478 4.139364 6.270637 11.082019 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8240731 0.1278375 0.1176801</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= 210 210 210 210 210 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 9591 NPrTT= 48626 LenC2= 7851 LenP2D= 24895.</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= 222 RedAO= T EigKep= 3.60D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 209 209 209 209 209 MxSgAt= 27 MxSgA2= 27.</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">-1705.89929871401</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.19164698194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.292348267929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.47516818350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.283521201556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1704.02861781884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.446550364655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.57866701284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.550049193999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.71349995874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134832945898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.82056153978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107061581042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.82545900038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004897460595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.82655261830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001093617920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.82665303398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100415685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.82665628795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003253971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.82665865322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002365262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.82642613636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000232516853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.82642605340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000082967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.82642627913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000225736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.82642642120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000142070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.82642644661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.82642644749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.82642644757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.82642644759</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">-1706.82642644756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</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">-1706.82642645</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.704190937254e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.500811676475e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.350669170222e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=312081673.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169120 IEndB=      169120 NGot=   939524096 MDV=   632987096</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987096 LenY=   632937371</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.92257031e-01 -2.69803931e-01 -1.65233984e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">16 16 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.066752941 0.010721064 -0.028415467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.066929253 -0.011576595 -0.029479049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010163502 0.018342875 -0.004586578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022274878 0.008934640 -0.082859619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022461917 -0.010097371 -0.082392797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024376861 -0.154056606 0.065447329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.077040890 0.130200564 0.054533526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024274593 0.156015130 0.063895143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.076745954 -0.129264149 0.056226396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012988464 -0.001247368 0.001159051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008866446 -0.005377676 0.001188021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.058327730 -0.008623122 -0.007765987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020382560 -0.009290489 -0.002613913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019044145 0.001282818 -0.002823570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.052687227 0.010874778 -0.005697923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026268949 0.000307403 0.002655778</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017593354 -0.010150639 0.000395930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002052214 0.022065781 -0.004053109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010268016 -0.027814834 -0.001232657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002522372 -0.004883850 0.002295208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004292118 0.006746462 0.000823135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003244525 -0.003568042 0.000317014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003093356 0.004095874 0.001840697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006416560 -0.001999466 0.001219123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017016758 0.008376394 0.006445292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000228768 -0.005522987 -0.003084071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000380855 0.005509410 -0.003436905</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.156015130</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.042486090</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">-1706.97905119056</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.97906175163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010561075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.97906039935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001352276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.97906194298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001543629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.97906195716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.97906197778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.97906198041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.97906198064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.97906198061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.97906198062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1706.97906198</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">1.700897784559e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.347235854339e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.277213653607e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=312081673.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169120 IEndB=      169120 NGot=   939524096 MDV=   632987096</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987096 LenY=   632937371</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="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="222">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="222">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="222">-88.343559 -88.336851 -18.839915 -18.824353 -18.817872 -18.807187 -18.806955 -18.800581 -18.800530 -10.025787 -10.000445 -9.995649 -9.982392 -9.979499 -9.979138 -9.968629 -9.964293 -9.961307 -9.958846 -7.934081 -7.927368 -5.953661 -5.952771 -5.951197 -5.946944 -5.946074 -5.944479 -1.026442 -1.022178 -1.019878 -0.940135 -0.933685 -0.923444 -0.916895 -0.859373 -0.820913 -0.761770 -0.756515 -0.722685 -0.695288 -0.653533 -0.628690 -0.609540 -0.592976 -0.551787 -0.521684 -0.512230 -0.499750 -0.493272 -0.491868 -0.473984 -0.462806 -0.451494 -0.439924 -0.430158 -0.423560 -0.422125 -0.403497 -0.397298 -0.385652 -0.379457 -0.375892 -0.371612 -0.347651 -0.347012 -0.308142 -0.301800 -0.299585 -0.294239 -0.292515 -0.288808 -0.284393 -0.280431 -0.277129 -0.273698 -0.268406 -0.261755 -0.236629 -0.146074 -0.137387 -0.126289 -0.108803 -0.085402 -0.060298 -0.052849 -0.031048 -0.024298 -0.011566 -0.007340 0.001039 0.008901 0.031329 0.036807 0.075527 0.081418 0.087120 0.098726 0.116231 0.135972 0.140390 0.153518 0.170688 0.196902 0.199514 0.211593 0.217426 0.238307 0.248962 0.256391 0.259468 0.281838 0.295935 0.303395 0.305388 0.310756 0.319918 0.325532 0.332089 0.342993 0.351764 0.355269 0.359845 0.364529 0.364820 0.372195 0.384005 0.389699 0.400034 0.418480 0.437938 0.451585 0.467768 0.471427 0.483843 0.491373 0.494619 0.510049 0.525447 0.535862 0.564835 0.568141 0.578215 0.578472 0.585733 0.590283 0.596395 0.598067 0.606318 0.620615 0.643811 0.671357 0.678180 0.683340 0.705962 0.710545 0.715809 0.716578 0.753362 0.760375 0.768114 0.770648 0.771903 0.777499 0.792852 0.802878 0.816406 0.824455 0.846211 0.852667 0.868372 0.881162 0.930243 0.940270 0.949002 0.961342 0.990254 1.017156 1.028300 1.039459 1.072795 1.082623 1.111107 1.138795 1.173557 1.254480 1.274216 1.278186 1.302961 1.350222 1.374298 1.388021 1.394836 1.566837 1.578895 1.681451 4.984872 4.991751 5.025954 5.033085 5.059626 5.070891 7.267414 7.329242 22.203969 22.420967 22.498731 22.523433 22.558884 22.622875 22.662788 22.691365 22.717688 22.743208 41.331635 41.338937 41.387997 41.396621 41.426446 41.432179 41.474470 191.495689 191.568429</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="222">121.098349 121.098354 29.116409 29.119224 29.119252 29.118331 29.118261 29.118297 29.118232 15.955831 15.952465 15.952702 15.953101 15.953541 15.953112 15.954193 15.954032 15.952790 15.953016 18.407967 18.407963 17.470540 17.476484 17.477261 17.470534 17.476440 17.477296 2.581913 2.578141 2.586068 2.778080 2.777853 2.868212 2.870284 1.553151 1.630431 1.715023 1.895110 1.744603 2.380942 2.659870 1.575952 1.895508 1.753142 1.669653 1.960393 1.359043 2.285265 2.324219 1.502653 1.672933 1.982639 1.425002 2.063773 2.409089 2.008943 1.145371 1.425938 1.983222 2.218070 2.010095 1.369036 1.834450 1.607653 1.743891 2.171634 2.094249 2.048717 1.831152 1.808887 2.106427 2.090406 2.311801 2.065991 2.310933 2.474200 2.478680 1.586226 2.910560 3.274354 2.361889 1.757654 2.776842 2.654806 2.023579 2.764978 2.743840 2.281466 2.719478 2.777866 2.213018 1.491437 1.488976 1.519829 1.881698 1.328173 1.837324 1.621537 1.428589 1.874318 1.691517 1.571422 1.283642 1.342197 1.377849 1.291973 1.615992 1.494639 1.518077 1.335183 1.801012 1.899008 1.792059 1.570706 1.805848 1.906987 1.881654 2.093007 2.584114 1.620712 1.935404 1.872839 1.586906 2.134291 2.023047 2.071525 2.268291 2.369109 2.021426 2.293604 2.401430 2.335953 2.002918 2.438606 2.710867 2.421512 2.553652 2.376272 2.408042 2.372123 2.465339 2.552273 2.616359 2.512831 2.707238 2.702632 2.953874 2.850904 2.613927 2.360613 2.520658 2.469996 2.504417 2.665717 2.597494 2.539871 2.649366 2.572172 2.445356 2.656236 2.481222 2.672366 2.551703 2.692780 2.785050 2.596020 2.699022 2.794753 2.859664 2.813456 2.973037 2.786759 3.018089 3.080718 2.907810 2.850663 3.114873 2.853087 3.002008 3.104374 3.086277 2.959834 2.942595 2.826608 3.833663 3.418021 4.528497 3.465920 3.051631 4.556657 4.775308 3.143459 4.819189 4.779519 5.057833 13.806808 13.805781 13.877355 13.876567 13.877592 13.877623 29.698159 29.736729 57.408697 57.405199 57.406720 57.401026 57.412236 57.406541 57.402973 57.396651 57.394392 57.379621 105.861255 105.861125 105.855649 105.855132 105.852883 105.852890 105.845799 495.295944 495.376133</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.700897784559D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4938.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-11T17:12:02.000+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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">S S O O O O O O O C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">1.176751 1.176655 -0.392808 -0.575543 -0.574784 -0.531525 -0.511892 -0.536849 -0.511246 0.251549 0.529739 -0.223000 -0.439237 -0.337026 -0.266879 0.188281 -0.420176 -0.371829 -0.225716 0.293944 0.249335 0.268661 0.315051 0.294142 0.373209 0.400248 0.400948</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-18.80719 -18.80695 -18.80058 -18.80053 -10.02579 -10.00045 -9.99565 -9.98239 -9.97950 -9.97914 -9.96863 -9.96429 -9.96131 -9.95885 -7.93408 -7.92737 -5.95366 -5.95277 -5.95120 -5.94694 -5.94607 -5.94448 -1.02644 -1.02218 -1.01988 -0.94013 -0.93369 -0.92344 -0.91690 -0.85937 -0.82091 -0.76177 -0.75652 -0.72269 -0.69529 -0.65353 -0.62869 -0.60954 -0.59298 -0.55179 -0.52168 -0.51223 -0.49975 -0.49327 -0.49187 -0.47398 -0.46281 -0.45149 -0.43992 -0.43016 -0.42356 -0.42213 -0.40350 -0.39730 -0.38565 -0.37946 -0.37589 -0.37161 -0.34765 -0.34701 -0.30814 -0.30180 -0.29958 -0.29424 -0.29251 -0.28881 -0.28439 -0.28043 -0.27713 -0.27370 -0.26841 -0.26175 -0.23663</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="222">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="222">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  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  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="222">0.74108 1.22732 0.97824 1.00463 1.16304 0.54591 1.79830 1.79671 1.79481 0.20895 0.20768 0.21020 0.71610 0.71153 0.65901 0.50351 0.26923 0.47231 0.74107 1.22732 0.97823 1.00462 1.16198 0.54759 1.79831 1.79671 1.79484 0.20894 0.20769 0.21017 0.71636 0.71136 0.65964 0.49844 0.27367 0.47234 1.13229 0.85944 0.94992 0.89629 1.09193 1.06159 1.30493 0.28637 0.30452 0.51175 1.13266 0.85919 0.96542 0.95931 1.06979 1.32846 0.93862 0.36810 0.57427 0.36833 1.13266 0.85919 0.96544 0.95895 1.06820 1.32754 0.94146 0.36478 0.57413 0.37056 1.13289 0.85884 0.98552 1.01127 1.23954 0.84811 1.16738 0.49704 0.29523 0.45913 1.13289 0.85884 0.98575 1.01247 1.14064 0.99650 1.11599 0.44535 0.37247 0.43024 1.13288 0.85885 0.98494 1.01111 1.23986 0.84380 1.17240 0.49933 0.29427 0.46292 1.13290 0.85884 0.98585 1.01287 1.13985 1.00343 1.10911 0.44386 0.37746 0.42521 1.17429 0.81382 0.74825 0.46272 0.90604 0.90886 0.80862 -0.11241 -0.22148 0.22932 1.17436 0.81380 0.75734 0.45377 0.92455 0.90782 0.77073 -0.13372 -0.32150 0.20613 1.17444 0.81385 0.75137 0.59553 0.78241 0.95079 0.84123 -0.07061 -0.04633 0.25085 1.17431 0.81395 0.74746 0.59362 0.90369 0.95926 0.77186 0.05689 0.21386 0.21330 1.17432 0.81394 0.74725 0.57570 0.91550 0.95222 0.76172 -0.03753 0.18787 0.22290 1.17443 0.81383 0.74877 0.62027 0.78048 0.94721 0.84943 -0.06816 0.00086 0.24295 1.17444 0.81386 0.77303 0.33329 0.95050 0.77641 0.80419 0.00475 0.00978 0.19782 1.17439 0.81397 0.75569 0.56995 0.91696 0.94508 0.74689 0.09294 0.15938 0.23098 1.17428 0.81404 0.74792 0.57247 0.92700 0.92873 0.78989 0.09949 0.10999 0.21196 1.17437 0.81403 0.75458 0.55339 0.94637 0.91800 0.75389 0.06181 0.06001 0.20612 0.50456 0.19701 0.50733 0.24267 0.51217 0.22029 0.50069 0.18704 0.50631 0.20513 0.47997 0.14333 0.47254 0.14016 0.47208 0.13931</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">S S O O O O O O O C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.991431 0.990693 -0.399041 -0.564142 -0.562916 -0.494943 -0.491157 -0.500340 -0.489375 0.281968 0.446718 -0.043531 -0.448190 -0.313886 -0.110059 0.161921 -0.406207 -0.375786 -0.242568 0.298423 0.249995 0.267541 0.312276 0.288557 0.376700 0.387307 0.388611</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">6.07785728e-01 -2.08804816e-01 -1.05379555e+00</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">1.5448 -0.5307 -2.6785</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1373</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-146.1364 -124.1798 -130.2698</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.6625 0.0924 1.1249</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.6077 9.3489 3.2589 -1.6625 0.0924 1.1249</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">2.0171 -1.5681 2.9105 21.2356 5.3774 -164.1763 -1.2771 5.0125 -5.1408 -5.8396</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8925.2695 -1227.3814 -425.5853 -132.3558 -11.4103 -201.9787 -6.3512 4.3058 -13.3483 -1946.4276 -1482.7424 -299.7541 30.5475 6.8141 -30.9942</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">-1706.979062</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.153E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.396E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.3735375,6.9506548,2.4228826,-1.2360354,0.0687102,0.836334</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H8O7S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.6077857 -0.2088048 -1.0537955</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="-4.31855361"
                        y3="-0.47770171"
                        z3="0.07290005">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000069095 0.000038549 -0.000003736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000086240 -0.000061751 -0.000005795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000017124 -0.000005656 -0.000004893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000010024 -0.000024429 0.000036589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000014110 -0.000020470 0.000042657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000010163 -0.000015629 0.000010379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000022628 -0.000051709 -0.000036644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000007074 0.000033459 0.000014575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000027873 0.000079251 -0.000040616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000069 -0.000014763 -0.000004388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000886 -0.000003916 0.000006239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000041898 -0.000003511 0.000006729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005169 -0.000000599 -0.000009828</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000020241 -0.000002698 0.000017206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000057595 0.000015859 0.000001246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000019741 0.000028954 -0.000009234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000009326 -0.000005531 0.000002442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000010759 -0.000000965 0.000005559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002440 0.000002283 -0.000013311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004467 -0.000006512 0.000005175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003387 0.000005523 -0.000010594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000006439 -0.000000754 0.000004228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000008231 -0.000002202 -0.000005609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002404 0.000001493 0.000004419</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000080 0.000003295 0.000003256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000004006 0.000001555 -0.000006595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000005826 0.000010873 -0.000009456</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="4.35502146"
                        y3="0.14618528"
                        z3="0.07297966"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.42975957"
                        y3="2.93937799"
                        z3="0.14459113"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.52571429"
                        y3="-0.32829267"
                        z3="-1.76474603"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.5908028"
                        y3="-0.03741889"
                        z3="-1.75714852"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.53852618"
                        y3="-2.01908585"
                        z3="0.5079716"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.1526334"
                        y3="0.71199092"
                        z3="0.7819574"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.54682072"
                        y3="1.69989803"
                        z3="0.48329331"/>
                  <atom elementType="O"
                        id="a9"
                        x3="5.1921181"
                        y3="-1.02101422"
                        z3="0.81485067"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.23986685"
                        y3="0.53469558"
                        z3="0.07599772"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.20094212"
                        y3="-0.8492989"
                        z3="0.05166194"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.48360305"
                        y3="-0.08185425"
                        z3="0.06314159"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.5991021"
                        y3="-1.14985781"
                        z3="0.04226915"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.64356489"
                        y3="0.8083486"
                        z3="0.0683887"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.52740635"
                        y3="-0.260036"
                        z3="0.05251889"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.75261207"
                        y3="1.58697526"
                        z3="0.10753741"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.77460334"
                        y3="-1.90186191"
                        z3="0.03916638"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.11828085"
                        y3="1.2806346"
                        z3="0.09701512"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.14118749"
                        y3="-1.62474901"
                        z3="0.03857592"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.95929637"
                        y3="-2.18312713"
                        z3="0.03275021"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.05874653"
                        y3="1.82406501"
                        z3="0.08613405"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.42724495"
                        y3="-2.94012682"
                        z3="0.02757331"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.86444556"
                        y3="2.07845105"
                        z3="0.13327677"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.89483191"
                        y3="-2.41693798"
                        z3="0.04173219"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.54309563"
                        y3="3.11061143"
                        z3="0.18815137"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.50118047"
                        y3="-0.42460892"
                        z3="-1.97116022"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.57133862"
                        y3="0.0336383"
                        z3="-1.94957977"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.2327999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H8O7S2/c11-10-5-8(19(15,16)17)3-6-1-2-7(4-9(6)10)18(12,13)14/h1-5,11-12,15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,13,14,18,11,15,12,10,16,3,5,8,9,4,6,7,2,1/E:(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,16.1,17.1/rA:27SSOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2;s1;s1;s2;s2;;s10;s1;s11s12;s10;s2s14;s3s10;s11;s12s16;s15s17;s13;s14;s17;s18;s19;s3;s4;s5;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000080975</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Jun-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">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H8O7S2)]</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="-4.31855"
                        y3="-0.4777"
                        z3="0.0729"/>
                  <atom elementType="S"
                        id="a2"
                        x3="4.35502"
                        y3="0.14619"
                        z3="0.07298"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.42976"
                        y3="2.93938"
                        z3="0.14459"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.52571"
                        y3="-0.32829"
                        z3="-1.76475"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.5908"
                        y3="-0.03742"
                        z3="-1.75715"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.53853"
                        y3="-2.01909"
                        z3="0.50797"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.15263"
                        y3="0.71199"
                        z3="0.78196"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.54682"
                        y3="1.6999"
                        z3="0.48329"/>
                  <atom elementType="O"
                        id="a9"
                        x3="5.19212"
                        y3="-1.02101"
                        z3="0.81485"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.23987"
                        y3="0.5347"
                        z3="0.0760"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.20094"
                        y3="-0.8493"
                        z3="0.05166"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.4836"
                        y3="-0.08185"
                        z3="0.06314"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.5991"
                        y3="-1.14986"
                        z3="0.04227"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.64357"
                        y3="0.80835"
                        z3="0.06839"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.52741"
                        y3="-0.26004"
                        z3="0.05252"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.75261"
                        y3="1.58698"
                        z3="0.10754"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.7746"
                        y3="-1.90186"
                        z3="0.03917"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.11828"
                        y3="1.28064"
                        z3="0.09702"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.14119"
                        y3="-1.62475"
                        z3="0.03858"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.9593"
                        y3="-2.18313"
                        z3="0.03275"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.05875"
                        y3="1.82407"
                        z3="0.08613"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.42725"
                        y3="-2.94013"
                        z3="0.02757"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.86445"
                        y3="2.07845"
                        z3="0.13328"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.89483"
                        y3="-2.41694"
                        z3="0.04173"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.5431"
                        y3="3.11061"
                        z3="0.18815"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.50118"
                        y3="-0.42461"
                        z3="-1.97116"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.57134"
                        y3="0.03364"
                        z3="-1.94958"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
               </bondArray>
               <formula concise="C 10 H 8 O 7 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.2327999999999</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/C10H8O7S2/c11-10-5-8(19(15,16)17)3-6-1-2-7(4-9(6)10)18(12,13)14/h1-5,11-12,15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,13,14,18,11,15,12,10,16,3,5,8,9,4,6,7,2,1/E:(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,16.1,17.1/rA:27SSOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2;s1;s1;s2;s2;;s10;s1;s11s12;s10;s2s14;s3s10;s11;s12s16;s15s17;s13;s14;s17;s18;s19;s3;s4;s5;/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-7269.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=000080975-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000080975</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">32 32 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 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="27">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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">0.000160 0.000042 0.097086 0.022147</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">-5.506289e-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">1662.1453350656</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">512</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">222</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="-4.318554"
                                 y3="-0.477702"
                                 z3="0.0729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="4.355021"
                                 y3="0.146185"
                                 z3="0.07298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.42976"
                                 y3="2.939378"
                                 z3="0.144591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.525714"
                                 y3="-0.328293"
                                 z3="-1.764746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.590803"
                                 y3="-0.037419"
                                 z3="-1.757149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.538526"
                                 y3="-2.019086"
                                 z3="0.507972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.152633"
                                 y3="0.711991"
                                 z3="0.781957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.546821"
                                 y3="1.699898"
                                 z3="0.483293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.192118"
                                 y3="-1.021014"
                                 z3="0.814851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.239867"
                                 y3="0.534696"
                                 z3="0.075998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.200942"
                                 y3="-0.849299"
                                 z3="0.051662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.483603"
                                 y3="-0.081854"
                                 z3="0.063142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.599102"
                                 y3="-1.149858"
                                 z3="0.042269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.643565"
                                 y3="0.808349"
                                 z3="0.068389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.527406"
                                 y3="-0.260036"
                                 z3="0.052519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.752612"
                                 y3="1.586975"
                                 z3="0.107537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.774603"
                                 y3="-1.901862"
                                 z3="0.039166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.118281"
                                 y3="1.280635"
                                 z3="0.097015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.141187"
                                 y3="-1.624749"
                                 z3="0.038576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.959296"
                                 y3="-2.183127"
                                 z3="0.03275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.058747"
                                 y3="1.824065"
                                 z3="0.086134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.427245"
                                 y3="-2.940127"
                                 z3="0.027573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.864446"
                                 y3="2.078451"
                                 z3="0.133277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.894832"
                                 y3="-2.416938"
                                 z3="0.041732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.543096"
                                 y3="3.110611"
                                 z3="0.188151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.50118"
                                 y3="-0.424609"
                                 z3="-1.97116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.571339"
                                 y3="0.033638"
                                 z3="-1.94958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 8 O 7 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.2327999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H8O7S2/c11-10-5-8(19(15,16)17)3-6-1-2-7(4-9(6)10)18(12,13)14/h1-5,11-12,15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,13,14,18,11,15,12,10,16,3,5,8,9,4,6,7,2,1/E:(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,16.1,17.1/rA:27SSOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2;s1;s1;s2;s2;;s10;s1;s11s12;s10;s2s14;s3s10;s11;s12s16;s15s17;s13;s14;s17;s18;s19;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 8.695984 0.000000 5.177286 5.540865 0.000000 1.855312 9.081290 5.576745 0.000000 9.106018 1.854367 6.138729 9.121159 0.000000 1.616645 9.163667 6.449835 2.832701 9.612618 0.000000 1.616731 9.550826 5.260515 2.821509 10.096694 2.812646 0.000000 9.138120 1.618384 5.139785 9.564420 2.835451 9.817076 9.754208 0.000000 9.555028 1.616619 6.909375 10.078216 2.818550 9.786509 10.488959 2.815972 0.000000 4.669493 4.133454 2.497119 5.181105 4.755879 5.435204 5.441403 4.480339 5.243179 0.000000 4.134400 4.663501 3.796718 4.719580 5.185727 4.515668 5.243110 5.406104 5.449499 1.452703 0.000000 1.877188 6.842432 3.654141 2.751749 7.304975 2.858925 2.875866 7.264849 7.769413 2.792416 2.408245 0.000000 2.801455 6.093624 4.254372 3.536288 6.541433 3.100427 4.079363 6.788813 6.836238 2.494126 1.430131 1.386871 0.000000 6.099247 2.791142 2.974184 6.535468 3.568490 6.812185 6.834235 3.065273 4.061527 1.430144 2.479976 4.222085 3.788159 0.000000 6.849450 1.872328 4.357701 7.283791 2.753555 7.295827 7.775597 2.846918 2.874183 2.421773 2.791257 5.014187 4.221369 1.386677 0.000000 4.120684 5.307069 1.390899 4.627093 5.887936 5.243774 4.536587 5.313938 6.530062 1.446824 2.498578 2.404847 2.865495 2.519813 3.764704 0.000000 5.288631 4.124928 4.989911 5.815804 4.611537 5.335060 6.520437 5.234458 4.570779 2.494817 1.435177 3.732146 2.489979 2.846259 2.401685 3.809074 0.000000 2.816653 6.572001 2.367445 3.442461 7.084278 4.112740 3.162245 6.689438 7.697715 2.473404 2.866159 1.411022 2.485928 3.791485 4.894697 1.399645 4.301210 0.000000 6.560880 2.835216 5.239491 7.027114 3.427078 6.707787 7.694984 4.127726 3.205508 2.877433 2.467197 4.875429 3.770318 2.483643 1.418380 4.323656 1.394397 5.156330 0.000000 2.911389 6.730372 5.347153 3.641140 7.121208 2.627770 4.374977 7.590154 7.287312 3.496391 2.207094 2.165911 1.094292 4.683034 4.881513 3.959211 2.748337 3.468004 4.138331 0.000000 6.779991 2.843999 2.727638 7.170323 3.643367 7.646683 7.329726 2.522631 4.294592 2.229551 3.500608 4.926053 4.714446 1.097438 2.136410 2.821420 3.941290 4.212244 3.450127 5.674954 0.000000 5.346793 4.995479 5.942788 5.879276 5.380164 5.073261 6.711341 6.221609 5.196808 3.480208 2.183291 4.079709 2.703953 3.941088 3.405024 4.679007 1.094891 4.929438 2.160541 2.503728 5.036145 0.000000 2.941427 7.473820 2.582444 3.486362 7.976926 4.442156 2.742954 7.429178 8.659067 3.467451 3.958868 2.194739 3.468625 4.683965 5.877679 2.168422 5.393925 1.092972 6.227280 4.357803 4.929986 6.002710 0.000000 7.469575 2.950039 6.305047 7.917721 3.431385 7.458584 8.666015 4.457845 2.797113 3.970158 3.470073 5.863501 4.669147 3.459603 2.188000 5.416595 2.181898 6.229479 1.093414 4.859764 4.322860 2.522481 7.306585 0.000000 6.043585 4.830306 0.988770 6.429051 5.484361 7.227652 6.208648 4.255236 6.251119 2.596125 4.031514 4.400951 4.770942 2.554562 3.913712 2.001705 5.020028 3.231106 4.999990 5.857455 1.990680 6.053977 3.560858 6.008818 0.000000 2.362119 10.082113 6.442989 1.001707 10.101675 3.100831 2.998833 10.559365 11.066353 6.170149 5.688998 3.655357 4.450404 7.531755 8.281338 5.560247 6.753454 4.316157 7.992819 4.433169 8.151165 6.743070 4.200754 8.860820 7.327597 0.000000 10.107516 2.362805 6.988710 10.105228 1.001763 10.604839 11.087156 3.121687 2.982981 5.725261 6.172826 8.303402 7.535473 4.483278 3.655157 6.829125 5.541656 8.054428 4.297552 8.096551 4.437123 6.262117 8.926479 4.139364 6.270637 11.082018 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H8O7S2</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="4.336093"
                                 y3="-0.291472"
                                 z3="-0.10427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.355843"
                                 y3="-0.026221"
                                 z3="-0.099173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.309576"
                                 y3="2.962667"
                                 z3="-0.059148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.535953"
                                 y3="-0.200876"
                                 z3="1.738019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.584794"
                                 y3="-0.286125"
                                 z3="1.722559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.619741"
                                 y3="-1.80555"
                                 z3="-0.594832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.120712"
                                 y3="0.956713"
                                 z3="-0.767765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.611412"
                                 y3="1.532212"
                                 z3="-0.452924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-5.143652"
                                 y3="-1.199068"
                                 z3="-0.884822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.260236"
                                 y3="0.531516"
                                 z3="-0.079675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.237323"
                                 y3="-0.833087"
                                 z3="-0.104947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.486359"
                                 y3="0.027747"
                                 z3="-0.083798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.646695"
                                 y3="-1.075874"
                                 z3="-0.10369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.674039"
                                 y3="0.746588"
                                 z3="-0.064934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.513026"
                                 y3="-0.357203"
                                 z3="-0.089839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.687968"
                                 y3="1.624278"
                                 z3="-0.070797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.69394"
                                 y3="-1.924739"
                                 z3="-0.132832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.065115"
                                 y3="1.374338"
                                 z3="-0.068688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.0708"
                                 y3="-1.704425"
                                 z3="-0.124904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.049236"
                                 y3="-2.093067"
                                 z3="-0.131139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.130793"
                                 y3="1.744288"
                                 z3="-0.046458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.304019"
                                 y3="-2.947526"
                                 z3="-0.158416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.777724"
                                 y3="2.203039"
                                 z3="-0.074311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.791095"
                                 y3="-2.526376"
                                 z3="-0.158483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.669497"
                                 y3="3.095111"
                                 z3="-0.098404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.514457"
                                 y3="-0.264359"
                                 z3="1.942759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.567528"
                                 y3="-0.262642"
                                 z3="1.915466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 8 O 7 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">296.2327999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H8O7S2/c11-10-5-8(19(15,16)17)3-6-1-2-7(4-9(6)10)18(12,13)14/h1-5,11-12,15H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,13,14,18,11,15,12,10,16,3,5,8,9,4,6,7,2,1/E:(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,16.1,17.1/rA:27SSOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2;s1;s1;s2;s2;;s10;s1;s11s12;s10;s2s14;s3s10;s11;s12s16;s15s17;s13;s14;s17;s18;s19;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8240730 0.1278375 0.1176801</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= 9591 NPrTT= 48626 LenC2= 7851 LenP2D= 24895.</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= 222 RedAO= T EigKep= 3.60D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 209 209 209 209 209 MxSgAt= 27 MxSgA2= 27.</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">-1705.95728772758</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.22967668328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.272388955700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1705.47126782603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.758408857251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1705.57862855969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107360733662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.92003136292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.341402803223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.80817334414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.111858018781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.91561230229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107438958151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.96622738866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050615086369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.97873832784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012510939187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.97885131499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112987143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.97894787635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096561363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.97896085272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012976374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.97896390883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003056103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.97903007510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066166273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.97902965000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000425100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.97903008109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000431089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.97903024470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000163609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.97903038209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.97903039052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.97903039170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.97903039185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.97903039181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1706.97903039183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-1706.97903039</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.700898026642e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.347236343143e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.277213951043e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=312082033.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169480 IEndB=      169480 NGot=   939524096 MDV=   632986736</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632986736 LenY=   632937011</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 939523600 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=311920870.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 1.34D-14 1.19D-09 XBig12= 7.27D+02 1.50D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 1.34D-14 1.19D-09 XBig12= 4.49D+02 3.34D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 1.34D-14 1.19D-09 XBig12= 1.71D+00 2.00D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 1.34D-14 1.19D-09 XBig12= 3.95D-03 7.45D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.34D-14 1.19D-09 XBig12= 1.52D-06 9.12D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 1.34D-14 1.19D-09 XBig12= 1.68D-10 1.07D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.34D-14 1.19D-09 XBig12= 2.42D-14 2.70D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 426 with 84 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 199.04 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">305.868 11.109 184.141 0.224 1.140 107.115</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">534.404 51.456 552.027 0.924 6.533 262.024</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">PT1787.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-11T17:19:50.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-88.34356 -88.33685 -18.83991 -18.82435 -18.81787 -18.80718 -18.80696 -18.80058 -18.80053 -10.02578 -10.00044 -9.99564 -9.98238 -9.97949 -9.97913 -9.96862 -9.96429 -9.96130 -9.95884 -7.93408 -7.92737 -5.95366 -5.95277 -5.95120 -5.94694 -5.94607 -5.94448 -1.02644 -1.02218 -1.01988 -0.94013 -0.93368 -0.92344 -0.91689 -0.85937 -0.82091 -0.76177 -0.75651 -0.72268 -0.69529 -0.65353 -0.62869 -0.60954 -0.59297 -0.55178 -0.52168 -0.51223 -0.49975 -0.49327 -0.49187 -0.47398 -0.46280 -0.45149 -0.43992 -0.43016 -0.42356 -0.42212 -0.40349 -0.39730 -0.38565 -0.37946 -0.37589 -0.37161 -0.34765 -0.34701 -0.30814 -0.30180 -0.29958 -0.29424 -0.29251 -0.28881 -0.28439 -0.28043 -0.27713 -0.27370 -0.26841 -0.26175 -0.23663</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="144">-0.14607 -0.13739 -0.12629 -0.10880 -0.08540 -0.06029 -0.05284 -0.03104 -0.02429 -0.01157 -0.00734 0.00104 0.00890 0.03133 0.03681 0.07553 0.08142 0.08714 0.09873 0.11625 0.13597 0.14039 0.15352 0.17069 0.19692 0.19954 0.21164 0.21750 0.23833 0.24897 0.25642 0.25950 0.28186 0.29594 0.30340 0.30541 0.31077 0.31992 0.32555 0.33214 0.34300 0.35180 0.35529 0.35986 0.36455 0.36484 0.37222 0.38400 0.38970 0.40004 0.41849 0.43793 0.45160 0.46776 0.47143 0.48385 0.49138 0.49463 0.51005 0.52544 0.53586 0.56484 0.56814 0.57821 0.57847 0.58573 0.59028 0.59639 0.59806 0.60631 0.62060 0.64379 0.67136 0.67817 0.68333 0.70596 0.71055 0.71581 0.71658 0.75335 0.76036 0.76811 0.77065 0.77189 0.77749 0.79284 0.80288 0.81641 0.82445 0.84621 0.85267 0.86837 0.88116 0.93025 0.94028 0.94904 0.96135 0.99025 1.01716 1.02829 1.03945 1.07279 1.08262 1.11113 1.13879 1.17356 1.25449 1.27423 1.27819 1.30296 1.35023 1.37430 1.38803 1.39484 1.56684 1.57890 1.68145 4.98487 4.99175 5.02597 5.03310 5.05960 5.07088 7.26741 7.32924 22.20398 22.42098 22.49874 22.52344 22.55889 22.62288 22.66279 22.69137 22.71770 22.74322 41.33164 41.33894 41.38800 41.39662 41.42645 41.43218 41.47447 191.49569 191.56843</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">S S O O O O O O O C C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">0.991424 0.990681 -0.399055 -0.564144 -0.562902 -0.494952 -0.491153 -0.500335 -0.489380 0.281951 0.446652 -0.043488 -0.448158 -0.313753 -0.110077 0.161927 -0.406169 -0.375746 -0.242631 0.298391 0.249967 0.267534 0.312250 0.288555 0.376698 0.387307 0.388608</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">S S O O O O O O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.991424 0.990681 -0.022357 -0.176837 -0.174295 -0.494952 -0.491153 -0.500335 -0.489380 0.281951 0.446652 -0.043488 -0.149767 -0.063786 -0.110077 0.161927 -0.138635 -0.063496 0.045924</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">-5.99211928e-01 -2.72062347e-01 1.04422009e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.05867531e+02 1.11092478e+01 1.84140847e+02 2.23512023e-01 1.13966568e+00 1.07115331e+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">-7.7761 -6.0094 -0.0025 -0.0021 -0.0020 3.8811 21.0103 30.4496 35.2558</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="75">20.8826 30.2981 35.2138 79.7733 92.3562 120.2313 125.7779 152.6164 170.7542 175.5306 183.8945 218.9822 222.7048 228.7825 250.4205 263.4634 268.5457 299.6012 309.5129 324.4065 333.1135 373.3636 386.5355 410.5884 432.3916 440.8874 489.4105 512.9290 521.6372 540.1112 543.0700 560.8559 603.4185 631.1644 667.9547 742.0640 776.7073 810.6255 827.3425 833.0290 842.9662 871.8107 888.6242 896.9855 911.7909 967.9368 971.3825 988.6227 1046.9812 1049.6430 1052.5757 1071.0066 1085.2890 1131.2754 1155.5877 1219.6506 1261.6368 1282.4802 1334.5106 1404.4537 1413.7921 1426.6495 1444.5568 1512.0762 1587.0362 1599.1140 1624.5153 3117.7021 3151.9803 3161.0730 3176.8313 3180.3388 3479.5724 3479.9919 3591.4435</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">9.7543 8.6598 7.3006 9.7852 7.2601 6.2498 5.4762 4.5875 1.7689 5.1869 2.1790 3.6342 5.2913 3.0498 4.7738 1.5057 4.1059 4.3817 6.7042 10.3888 10.9057 7.8378 5.9123 10.6378 10.3372 3.1497 5.6716 8.1983 5.8141 4.7629 8.9448 5.6610 5.8672 7.7586 3.8545 6.1826 2.5168 7.3412 1.3919 9.5628 10.2630 5.8286 1.4628 1.6453 1.6510 15.0772 17.2777 1.4126 1.6508 1.1971 1.9589 2.3000 2.3845 1.2945 1.3221 1.4506 1.5575 2.2597 2.7313 3.8166 3.8254 4.0564 3.1647 5.0701 6.9781 8.5419 6.7537 1.0913 1.0895 1.0930 1.0974 1.0931 1.0662 1.0662 1.0661</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0025 0.0047 0.0053 0.0367 0.0365 0.0532 0.0510 0.0630 0.0304 0.0942 0.0434 0.1027 0.1546 0.0941 0.1764 0.0616 0.1745 0.2317 0.3784 0.6442 0.7130 0.6437 0.5205 1.0566 1.1387 0.3607 0.8004 1.2708 0.9321 0.8186 1.5543 1.0492 1.2587 1.8210 1.0132 2.0059 0.8946 2.8422 0.5614 3.9098 4.2968 2.6101 0.6806 0.7800 0.8087 8.3227 9.6054 0.8134 1.0661 0.7771 1.2787 1.5544 1.6548 0.9761 1.0402 1.2714 1.4606 2.1898 2.8660 4.4355 4.5051 4.8643 3.8909 6.8299 10.3553 12.8695 10.5012 6.2500 6.3775 6.4346 6.5252 6.5142 7.6055 7.6073 8.1018</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">0.1739 2.2388 2.6228 1.3685 1.1982 5.0343 5.0824 0.8244 78.1091 0.1406 8.7123 2.6309 13.4446 60.0034 29.2927 82.9745 17.6381 69.6246 34.8933 26.3173 9.8750 7.7142 0.5260 0.5496 184.4889 35.8926 6.1335 12.0420 85.7545 21.9509 114.7246 115.7572 27.0822 18.1335 34.0159 20.9249 2.8875 14.8504 24.4837 54.9420 79.8140 10.0681 24.8148 13.8487 43.3937 86.5858 71.6474 2.9313 12.6405 112.9861 27.6418 44.6616 79.9513 199.4045 8.4452 11.5879 34.4685 2.0584 56.9890 1.2892 11.3177 18.2259 45.9739 63.1996 6.6139 48.1908 12.8456 4.0853 3.5027 7.4270 4.6985 15.1892 54.0002 55.5070 41.5698</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">16 16 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">296.2327999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H8O7S2/c11-10-5-8(19(15,16)17)3-6-1-2-7(4-9(6)10)18(12,13)14/h1-5,11-12,15H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,19,13,14,18,11,15,12,10,16,3,5,8,9,4,6,7,2,1/E:(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,16.1,17.1/rA:27SSOOOO1O1O1O1C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1;s2;s1;s1;s2;s2;;s10;s1;s11s12;s10;s2s14;s3s10;s11;s12s16;s15s17;s13;s14;s17;s18;s19;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
