<?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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000229742</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="2.12041"
                        y3="-2.13314"
                        z3="1.12623"/>
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                        z3="1.28821"/>
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                        x3="-3.66321"
                        y3="-2.88144"
                        z3="-0.9143"/>
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                        z3="0.04693"/>
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                        y3="-3.41734"
                        z3="1.28259"/>
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                        y3="-0.90218"
                        z3="0.78868"/>
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                        z3="0.97709"/>
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                        z3="0.52617"/>
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                        z3="-2.45516"/>
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                        x3="-2.56595"
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                        z3="-1.15632"/>
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                        id="a59"
                        x3="-1.12078"
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                        z3="-3.50847"/>
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               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a47" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a33 a59" order="S"/>
               </bondArray>
               <formula concise="C23H26O9S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">452.3056999999997</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/C23H26O9S/c1-14-9-11-16(12-10-14)33(26,27)32-17(13-28-21(25)15-7-5-4-6-8-15)19-18(24)20-22(29-19)31-23(2,3)30-20/h4-12,17-20,22,24H,13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,17,18,33,31,32,28,29,25,26,22,23,19,27,24,20,16,12,13,11,21,14,15,5,10,8,9,7,2,3,4,6,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,21.3,25.1,26.1,27.1/rA:59SOOOOOOO1O1O1CCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1;s1;;s3;s5s11;s2s12;s2s4s11;s3s4;s6s13;s15;s15;s7s16;s1;s7s10;s20;s20;s21;s22;s23;s25s26;s24;s24;s27;s28;s29;s31s32;s11;s12;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s5;s22;s23;s25;s26;s28;s29;s30;s30;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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            <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-21681.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=000229742.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
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                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000229742</scalar>
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                  <module cmlx:templateRef="l101.isotope2">
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                            dictRef="x:x"
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                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">32 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
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                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
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                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 30 30 31 31 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">6 8 9 20 13 14 11 15 14 15 12 47 16 19 21 21 12 14 34 13 35 16 36 37 17 18 19 38 39 40 41 42 43 44 45 46 22 23 24 25 48 26 49 28 29 27 50 27 51 30 31 52 32 53 54 55 56 33 57 33 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.6879 1.4556 1.438 1.7038 1.457 1.4267 1.4329 1.4619 1.4263 1.4504 1.4223 1.0088 1.442 1.4588 1.3818 1.2095 1.5492 1.5531 1.1058 1.5546 1.1084 1.5393 1.1157 1.1006 1.5133 1.5156 1.5328 1.1209 1.0956 1.1 1.0987 1.1022 1.0962 1.0971 1.1125 1.1033 1.4017 1.4029 1.4835 1.3936 1.0969 1.3924 1.0964 1.404 1.4027 1.4062 1.0891 1.408 1.0894 1.4901 1.3967 1.0938 1.3968 1.0937 1.1017 1.0988 1.1013 1.3992 1.0891 1.3995 1.0885 1.0899</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="111">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">6 6 6 8 8 9 13 11 14 12 1 19 3 3 3 12 12 14 5 5 5 11 11 13 2 2 2 12 12 16 2 2 2 4 4 11 3 3 3 4 4 17 6 6 6 13 13 19 15 15 15 39 39 40 15 15 15 42 42 43 7 7 7 16 16 45 1 1 22 7 7 10 20 20 25 20 20 26 21 21 28 22 22 27 23 23 27 25 25 26 24 24 31 24 24 32 27 27 27 54 54 55 28 28 33 29 29 33 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 1 1 2 3 4 5 6 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">8 9 20 9 20 20 14 15 15 47 16 21 12 14 34 14 34 34 11 13 35 13 35 35 12 16 36 16 36 36 4 11 37 11 37 37 4 17 18 17 18 18 13 19 38 19 38 38 39 40 41 40 41 41 42 43 44 43 44 44 16 45 46 45 46 46 22 23 23 10 24 24 25 48 48 26 49 49 28 29 29 27 50 50 27 51 51 26 30 30 31 52 52 32 53 53 54 55 56 55 56 56 33 57 57 33 58 58 32 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="111">104.9166 105.9744 100.0562 119.7703 110.8713 112.8184 111.2973 110.3688 111.3487 110.4821 119.4267 117.0461 109.9075 105.3198 106.3842 105.6671 112.7571 116.4984 105.715 110.6642 111.0102 104.7409 112.0629 112.293 106.6325 105.4257 106.3519 114.7764 111.81 111.1685 109.0829 107.991 105.9681 104.905 106.5476 121.9196 104.2323 107.5121 110.0762 107.7929 110.4857 116.04 105.6762 106.579 111.0506 112.8255 110.7428 109.8316 111.9166 110.7817 110.7141 107.415 108.6187 107.2155 111.3307 111.1506 111.3208 108.0204 106.4688 108.3568 107.1746 109.8089 105.4812 111.0628 112.0701 111.005 120.1636 120.0722 119.7641 121.5851 109.9556 128.4463 120.2489 119.988 119.7616 120.1912 120.0946 119.7129 118.076 121.5253 120.3986 120.1239 119.8069 120.0692 120.1723 119.919 119.9087 119.4994 120.7139 119.7864 119.6317 119.5745 120.7938 119.6267 119.5516 120.8217 111.2889 113.2324 111.511 106.8342 106.7424 106.8627 120.0165 119.8773 120.1062 120.0423 119.9295 120.0282 120.2841 119.8425 119.8734</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="159">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="159">8 9 20 6 6 8 8 9 9 14 14 14 13 13 13 15 15 15 11 11 11 15 15 15 14 14 14 47 47 47 1 1 1 21 21 21 19 19 3 3 3 14 14 14 34 34 34 3 3 3 12 12 12 34 34 34 5 5 5 11 11 11 35 35 35 2 2 2 12 12 12 36 36 36 3 3 3 4 4 4 18 18 18 3 3 3 4 4 4 17 17 17 6 6 6 13 13 13 38 38 38 1 1 23 23 1 1 22 22 7 7 10 10 20 20 48 48 20 20 49 49 21 21 29 29 21 21 28 28 22 22 50 50 23 23 51 51 25 25 25 26 26 26 24 24 52 52 24 24 53 53 28 28 57 57 29 29 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="159">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="159">6 6 6 20 20 20 20 20 20 13 13 13 14 14 14 11 11 11 15 15 15 14 14 14 15 15 15 12 12 12 16 16 16 19 19 19 21 21 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 27 27 27 27 27 27 27 27 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="159">16 16 16 22 23 22 23 22 23 12 16 36 4 11 37 12 14 34 4 17 18 2 11 37 3 17 18 11 13 35 13 19 38 16 45 46 10 24 5 13 35 5 13 35 5 13 35 2 4 37 2 4 37 2 4 37 2 16 36 2 16 36 2 16 36 6 19 38 6 19 38 6 19 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 7 45 46 7 45 46 7 45 46 25 48 25 48 26 49 26 49 28 29 28 29 27 50 27 50 27 51 27 51 31 52 31 52 32 53 32 53 26 30 26 30 25 30 25 30 54 55 56 54 55 56 33 57 33 57 33 58 33 58 32 59 32 59 31 59 31 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="159">78.1839 -49.4588 -166.8748 -94.3119 85.5959 16.0168 -164.0754 153.4878 -26.6045 -19.5566 -141.9786 99.899 -100.9293 12.5558 144.7113 -101.0044 12.3862 136.6314 -19.307 -133.5499 99.19 103.6694 -11.8165 -142.3477 19.1812 133.2248 -99.0354 137.6295 -109.5015 15.8895 -114.1717 125.5673 5.9722 140.6264 19.8862 -99.7904 5.213 -175.9931 -140.6565 102.4007 -19.5971 106.1767 -10.7662 -132.764 -22.151 -139.0938 98.9083 -116.6873 -0.4461 120.4203 -0.3597 115.8815 -123.2521 125.7077 -118.0511 2.8152 -95.3146 21.0212 148.8346 18.1737 134.5095 -97.6771 140.0209 -103.6433 24.1701 -165.4651 -49.3831 74.1895 77.5091 -166.4088 -42.8363 -50.6278 65.4542 -170.9733 -80.4501 39.4005 158.2131 167.7099 -72.4395 46.3731 43.246 163.0966 -78.0908 -74.3988 46.0769 166.9736 40.1818 160.6575 -78.4458 163.2477 -76.2767 44.62 60.7236 -179.3343 -54.5399 -54.8187 65.1234 -170.0822 -178.8939 -58.9519 65.8426 179.8751 -0.5585 -0.033 179.5335 -179.863 0.5436 0.0451 -179.5483 175.0443 -4.8723 -6.2676 173.8159 -0.0795 179.8691 -179.6469 0.3017 0.0552 -179.9635 179.6501 -0.3686 -179.9548 -0.0122 -0.0373 179.9053 -179.9875 -0.0017 0.0979 -179.9163 0.1785 179.9904 -179.7699 0.0419 -0.1665 -179.9801 179.8522 0.0385 -117.6931 2.6721 123.236 62.1182 -177.5166 -56.9526 -0.0324 179.9477 -179.9742 0.0059 -0.0888 179.9201 179.9255 -0.0655 0.0413 -179.9677 -179.9388 0.0522 0.0198 -179.9713 -179.9892 0.0198</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="159">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">342</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</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">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 32385 NPrTT= 164648 LenC2= 25771 LenP2D= 75184.</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= 390 RedAO= T EigKep= 7.20D-04 NBF= 390</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390</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 21 out of a maximum of 342</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="171">0.00157 0.00258 0.00331 0.00352 0.00572 0.00609 0.00796 0.00950 0.01019 0.01102 0.01368 0.01557 0.01635 0.01724 0.01754 0.01907 0.01968 0.02017 0.02056 0.02071 0.02079 0.02081 0.02093 0.02097 0.02105 0.02109 0.02110 0.02112 0.02119 0.02131 0.02136 0.02155 0.02644 0.03289 0.03703 0.04079 0.04344 0.04502 0.04832 0.04949 0.05179 0.05380 0.05700 0.05762 0.05791 0.05826 0.05848 0.05858 0.06089 0.06259 0.06430 0.07186 0.07318 0.07445 0.07600 0.08319 0.08569 0.08880 0.09193 0.09747 0.10866 0.11078 0.11180 0.12244 0.13226 0.13537 0.14691 0.15730 0.15854 0.15929 0.15985 0.15992 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16037 0.16064 0.16101 0.16226 0.17842 0.18385 0.18542 0.18700 0.19050 0.20135 0.20815 0.21895 0.21998 0.22001 0.22043 0.22356 0.23051 0.23381 0.23502 0.24211 0.24660 0.24889 0.24998 0.25012 0.25238 0.25696 0.26438 0.26697 0.26963 0.28813 0.29327 0.30635 0.30865 0.31366 0.31628 0.32088 0.32281 0.32772 0.33126 0.33293 0.33404 0.33483 0.33520 0.33545 0.33637 0.33671 0.33805 0.33812 0.33894 0.33986 0.34027 0.34080 0.34098 0.34159 0.34358 0.34379 0.34410 0.34775 0.34863 0.34898 0.34919 0.34975 0.35237 0.36155 0.37107 0.37262 0.38577 0.39246 0.39391 0.41056 0.41500 0.41792 0.41851 0.42433 0.43168 0.44769 0.44846 0.45317 0.45396 0.45752 0.45838 0.46148 0.46608 0.48847 0.49331 0.64228 0.97337 0.98159 1.74233</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.62213084D-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">0.00171666 0.00000126 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000065 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="332">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="332">3.51692 3.08630 3.05677 3.51991 2.81486 2.79403 2.79260 2.82957 2.73534 2.81728 2.75136 1.89669 2.83271 2.80691 2.64179 2.37383 2.90827 2.92814 2.08199 2.93848 2.08807 2.90061 2.08937 2.07542 2.88880 2.89438 2.87777 2.09427 2.08521 2.08300 2.08566 2.08227 2.08619 2.08537 2.08620 2.08535 2.65075 2.65535 2.81873 2.66934 2.06753 2.66380 2.06802 2.68175 2.68227 2.68258 2.06974 2.68797 2.07076 2.86576 2.66407 2.06939 2.66639 2.06667 2.08985 2.08333 2.08921 2.67518 2.06982 2.67486 2.07016 2.07091 1.87878 1.89725 1.70803 2.08314 1.90466 1.95300 1.90626 1.91294 1.89994 1.92074 1.99537 2.01608 1.90938 1.81167 1.94414 1.83861 1.95550 1.99598 1.85865 1.97295 1.96112 1.77382 1.94395 1.94299 1.83845 1.85190 1.91702 2.01307 1.91688 1.92226 1.98115 1.85038 1.87710 1.83886 1.86445 2.05637 1.83560 1.91710 1.89877 1.87808 1.93112 1.99639 1.86409 1.89928 1.93099 1.98684 1.89659 1.88641 1.92155 1.92082 1.92043 1.90123 1.90040 1.89903 1.92671 1.91946 1.91818 1.90984 1.88997 1.89922 1.87527 1.90359 1.90955 1.91945 1.94328 1.91201 2.06172 2.05623 2.16516 2.13906 1.95606 2.18806 2.04707 2.10971 2.12624 2.04716 2.11177 2.12417 2.05750 2.13238 2.09331 2.11662 2.07917 2.08739 2.11681 2.07917 2.08720 2.07352 2.11056 2.09908 2.09508 2.06944 2.11866 2.09100 2.08177 2.11041 1.93793 1.94997 1.93926 1.88211 1.86775 1.88352 2.09458 2.09310 2.09551 2.09763 2.09165 2.09391 2.09478 2.09426 2.09415 1.39846 -0.88098 -2.91212 -1.60291 1.55127 0.34884 -2.78017 2.69314 -0.43587 -0.39374 -2.53630 1.66959 -1.98503 0.02519 2.23959 -2.24989 -0.29426 1.86176 0.03028 -1.98615 2.09962 1.56193 -0.45511 -2.65537 0.27270 2.31589 -1.77478 2.70143 -1.64864 0.56857 -2.07972 2.05156 -0.01850 3.11930 1.03926 -1.05188 0.01441 -3.12745 -2.85268 1.36167 -0.70900 1.49263 -0.57621 -2.64689 -0.68780 -2.75664 1.45587 -1.64968 0.45547 2.53189 0.35685 2.46200 -1.74476 2.51175 -1.66629 0.41014 -1.39086 0.64464 2.82890 0.59421 2.62971 -1.46921 2.66557 -1.58212 0.60214 -3.08462 -0.98808 1.11494 1.17069 -3.01595 -0.91293 -1.01078 1.08576 -3.09440 -1.14578 0.95019 3.04272 -3.13511 -1.03914 1.05340 0.99494 3.09090 -1.09974 -1.10326 1.00582 3.09632 0.90498 3.01407 -1.17862 3.02929 -1.14481 0.94569 1.10797 -3.10537 -0.98269 -0.96863 1.10122 -3.05928 -3.07735 -1.00751 1.11518 -3.12831 -0.00549 -0.00015 3.12267 3.12837 0.00116 0.00017 -3.12705 3.10547 -0.03436 -0.03639 3.10696 -0.00326 3.13937 -3.12588 0.01674 0.00320 -3.14088 3.13031 -0.01377 -3.13793 0.00106 0.00195 3.14093 3.13871 -0.00790 -0.00109 3.13549 0.00651 3.14089 -3.13612 -0.00174 -0.00648 -3.14091 3.13761 0.00318 -2.06284 0.03908 2.14372 1.07144 -3.10982 -1.00518 -0.00098 3.13912 -3.13989 0.00021 -0.00073 3.14143 -3.13722 0.00494 -0.00083 3.14040 -3.14093 0.00030 0.00169 -3.13954 -3.14046 0.00149</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="332">3.51735 3.08620 3.05668 3.51968 2.81500 2.79378 2.79266 2.82982 2.73567 2.81706 2.75143 1.89668 2.83245 2.80697 2.64182 2.37385 2.90829 2.92817 2.08198 2.93841 2.08806 2.90063 2.08934 2.07543 2.88878 2.89446 2.87792 2.09427 2.08521 2.08299 2.08567 2.08227 2.08618 2.08537 2.08618 2.08534 2.65077 2.65537 2.81871 2.66932 2.06753 2.66379 2.06802 2.68176 2.68228 2.68258 2.06974 2.68797 2.07075 2.86577 2.66407 2.06939 2.66639 2.06666 2.08983 2.08332 2.08923 2.67518 2.06982 2.67486 2.07016 2.07091 1.87888 1.89722 1.70782 2.08311 1.90476 1.95304 1.90627 1.91294 1.89995 1.92076 1.99538 2.01610 1.90953 1.81183 1.94399 1.83859 1.95550 1.99586 1.85869 1.97286 1.96110 1.77392 1.94395 1.94298 1.83843 1.85201 1.91690 2.01305 1.91704 1.92215 1.98114 1.85050 1.87726 1.83882 1.86427 2.05633 1.83562 1.91696 1.89872 1.87820 1.93121 1.99636 1.86414 1.89925 1.93101 1.98685 1.89656 1.88638 1.92149 1.92083 1.92046 1.90125 1.90037 1.89907 1.92669 1.91938 1.91819 1.90990 1.88999 1.89923 1.87530 1.90353 1.90951 1.91955 1.94319 1.91207 2.06177 2.05624 2.16509 2.13904 1.95609 2.18806 2.04712 2.10969 2.12622 2.04719 2.11174 2.12416 2.05749 2.13238 2.09332 2.11663 2.07917 2.08739 2.11682 2.07916 2.08720 2.07350 2.11057 2.09909 2.09508 2.06942 2.11868 2.09099 2.08176 2.11043 1.93798 1.94996 1.93920 1.88217 1.86774 1.88349 2.09457 2.09311 2.09550 2.09762 2.09166 2.09390 2.09479 2.09425 2.09415 1.39842 -0.88104 -2.91212 -1.60282 1.55136 0.34897 -2.78004 2.69335 -0.43566 -0.39377 -2.53635 1.66969 -1.98484 0.02540 2.23991 -2.24903 -0.29330 1.86261 0.02920 -1.98730 2.09863 1.56192 -0.45523 -2.65532 0.27341 2.31650 -1.77406 2.70093 -1.64904 0.56805 -2.07959 2.05166 -0.01837 3.12181 1.04167 -1.04948 0.01406 -3.12758 -2.85219 1.36220 -0.70851 1.49288 -0.57591 -2.64662 -0.68738 -2.75618 1.45630 -1.65024 0.45493 2.53107 0.35652 2.46169 -1.74536 2.51133 -1.66669 0.40945 -1.39110 0.64450 2.82872 0.59404 2.62964 -1.46932 2.66545 -1.58213 0.60209 -3.08450 -0.98795 1.11503 1.17078 -3.01586 -0.91288 -1.01080 1.08575 -3.09446 -1.14504 0.95092 3.04352 -3.13438 -1.03843 1.05417 0.99548 3.09144 -1.09915 -1.10375 1.00535 3.09582 0.90454 3.01364 -1.17908 3.02905 -1.14504 0.94543 1.10762 -3.10572 -0.98295 -0.96903 1.10081 -3.05960 -3.07771 -1.00786 1.11491 -3.12836 -0.00552 -0.00020 3.12264 3.12841 0.00119 0.00021 -3.12701 3.10415 -0.03584 -0.03750 3.10570 -0.00325 3.13938 -3.12589 0.01674 0.00321 -3.14088 3.13032 -0.01377 -3.13802 0.00100 0.00201 3.14103 3.13893 -0.00773 -0.00103 3.13549 0.00653 3.14105 -3.13609 -0.00158 -0.00652 -3.14108 3.13758 0.00302 -2.06522 0.03681 2.14136 1.06919 -3.11197 -1.00742 -0.00112 3.13901 -3.14006 0.00007 -0.00084 3.14132 -3.13728 0.00488 -0.00076 3.14048 -3.14089 0.00035 0.00174 -3.13949 -3.14042 0.00153</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">0.000070 0.000010 0.009138 0.001717</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">-1.544387e-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="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 1 1 2 2 3 3 4 4 5 5 6 7 7 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 30 30 31 31 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">6 8 9 20 13 14 11 15 14 15 12 47 16 19 21 21 12 14 34 13 35 16 36 37 17 18 19 38 39 40 41 42 43 44 45 46 22 23 24 25 48 26 49 28 29 27 50 27 51 30 31 52 32 53 54 55 56 33 57 33 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.8611 1.6332 1.6176 1.8627 1.4896 1.4785 1.4778 1.4973 1.4475 1.4908 1.456 1.0037 1.499 1.4854 1.398 1.2562 1.539 1.5495 1.1017 1.555 1.105 1.5349 1.1056 1.0983 1.5287 1.5316 1.5229 1.1082 1.1034 1.1023 1.1037 1.1019 1.104 1.1035 1.104 1.1035 1.4027 1.4051 1.4916 1.4126 1.0941 1.4096 1.0943 1.4191 1.4194 1.4196 1.0953 1.4224 1.0958 1.5165 1.4098 1.0951 1.411 1.0936 1.1059 1.1024 1.1056 1.4156 1.0953 1.4155 1.0955 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="111">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="111">6 6 6 8 8 9 13 11 14 12 1 19 3 3 3 12 12 14 5 5 5 11 11 13 2 2 2 12 12 16 2 2 2 4 4 11 3 3 3 4 4 17 6 6 6 13 13 19 15 15 15 39 39 40 15 15 15 42 42 43 7 7 7 16 16 45 1 1 22 7 7 10 20 20 25 20 20 26 21 21 28 22 22 27 23 23 27 25 25 26 24 24 31 24 24 32 27 27 27 54 54 55 28 28 33 29 29 33 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="111">1 1 1 1 1 1 2 3 4 5 6 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="111">8 9 20 9 20 20 14 15 15 47 16 21 12 14 34 14 34 34 11 13 35 13 35 35 12 16 36 16 36 36 4 11 37 11 37 37 4 17 18 17 18 18 13 19 38 19 38 38 39 40 41 40 41 41 42 43 44 43 44 44 16 45 46 45 46 46 22 23 23 10 24 24 25 48 48 26 49 49 28 29 29 27 50 50 27 51 51 26 30 30 31 52 52 32 53 53 54 55 56 55 56 56 33 57 57 33 58 58 32 59 59</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="111">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="158">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="158">8 9 20 6 6 8 8 9 9 14 14 14 13 13 13 15 15 15 11 11 11 15 15 15 14 14 14 47 47 47 1 1 1 21 21 21 19 19 3 3 3 14 14 14 34 34 34 3 3 3 12 12 12 34 34 34 5 5 5 11 11 11 35 35 35 2 2 2 12 12 12 36 36 36 3 3 3 4 4 4 18 18 18 3 3 3 4 4 4 17 17 17 6 6 6 13 13 13 38 38 38 1 1 23 23 1 1 22 22 7 7 10 10 20 20 48 48 20 20 49 49 21 21 29 29 21 21 28 28 22 22 50 50 23 23 51 51 25 25 25 26 26 26 24 24 52 52 24 24 53 53 28 28 57 57 29 29 58</array>
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                  </module>
                  <module cmlx:templateRef="l103.catchall">
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                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
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               </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>
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                                 id="a1"
                                 x3="2.120411"
                                 y3="-2.133135"
                                 z3="1.126234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.5517"
                                 y3="-0.650523"
                                 z3="1.288205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.663213"
                                 y3="-2.881443"
                                 z3="-0.914298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.490992"
                                 y3="-0.96468"
                                 z3="0.046927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.962023"
                                 y3="-3.417342"
                                 z3="1.282589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.015971"
                                 y3="-0.902183"
                                 z3="0.788684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.262023"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.544834"
                                 y3="-3.327886"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.345504"
                                 y3="-2.084593"
                                 z3="2.545701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.660135"
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                                 z3="2.100292">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.077464"
                                 y3="-2.827026"
                                 z3="0.392257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.549174"
                                 y3="-2.601703"
                                 z3="0.276213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.34547"
                                 y3="-1.095477"
                                 z3="0.602795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.64369"
                                 y3="-1.535206"
                                 z3="1.042301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.300789"
                                 y3="-1.606781"
                                 z3="-1.23957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.188955"
                                 y3="-0.796571"
                                 z3="1.573709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.66846"
                                 y3="-1.914129"
                                 z3="-1.809701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.385547"
                                 y3="-0.776157"
                                 z3="-2.116825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.22877"
                                 y3="0.633632"
                                 z3="2.123541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.459591"
                                 y3="-1.586469"
                                 z3="0.225769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.075871"
                                 y3="2.647452"
                                 z3="1.075837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.666734"
                                 y3="-2.050514"
                                 z3="-1.08061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.358118"
                                 y3="-0.668189"
                                 z3="0.789351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-1.065446"
                                 y3="3.39764"
                                 z3="-0.203918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.760051"
                                 y3="-1.602578"
                                 z3="-1.819659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.451719"
                                 y3="-0.217637"
                                 z3="0.054707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.661183"
                                 y3="-0.680352"
                                 z3="-1.258436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.920464"
                                 y3="4.504369"
                                 z3="-0.328108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.231811"
                                 y3="3.02184"
                                 z3="-1.267616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.834611"
                                 y3="-0.192827"
                                 z3="-2.036715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.937655"
                                 y3="5.233505"
                                 z3="-1.519277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-0.253873"
                                 y3="3.756862"
                                 z3="-2.455157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-1.105454"
                                 y3="4.860387"
                                 z3="-2.580421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.332613"
                                 y3="-3.781684"
                                 z3="0.888472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.163817"
                                 y3="-2.870103"
                                 z3="-0.727755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.264239"
                                 y3="-0.477932"
                                 z3="-0.322842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.228341"
                                 y3="-1.560916"
                                 z3="1.974389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.182733"
                                 y3="-1.529832"
                                 z3="2.421433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.616247"
                                 y3="-2.200841"
                                 z3="-2.865882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.140161"
                                 y3="-2.745735"
                                 z3="-1.265757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.333414"
                                 y3="-1.044719"
                                 z3="-1.714707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.551327"
                                 y3="-0.350231"
                                 z3="-1.535878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.96095"
                                 y3="-1.378959"
                                 z3="-2.927941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.920678"
                                 y3="0.072552"
                                 z3="-2.560738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.130183"
                                 y3="0.794067"
                                 z3="2.755586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.691624"
                                 y3="0.891726"
                                 z3="2.674529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.142184"
                                 y3="-3.883932"
                                 z3="0.924989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.970773"
                                 y3="-2.774357"
                                 z3="-1.52213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.205427"
                                 y3="-0.307319"
                                 z3="1.813327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.915276"
                                 y3="-1.969506"
                                 z3="-2.833317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.14699"
                                 y3="0.494995"
                                 z3="0.496916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-2.565949"
                                 y3="4.784533"
                                 z3="0.509299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.427792"
                                 y3="2.156532"
                                 z3="-1.156324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.782149"
                                 y3="-0.476893"
                                 z3="-1.551825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="6.870122"
                                 y3="-0.588809"
                                 z3="-3.061064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="6.836866"
                                 y3="0.905404"
                                 z3="-2.118505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-2.599935"
                                 y3="6.092157"
                                 z3="-1.620258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="0.391883"
                                 y3="3.470403"
                                 z3="-3.283209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-1.120782"
                                 y3="5.431688"
                                 z3="-3.508465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a47" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                           <bond atomRefs2="a33 a59" order="S"/>
                        </bondArray>
                        <formula concise="C23H26O9S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">452.3056999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H26O9S/c1-14-9-11-16(12-10-14)33(26,27)32-17(13-28-21(25)15-7-5-4-6-8-15)19-18(24)20-22(29-19)31-23(2,3)30-20/h4-12,17-20,22,24H,13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,17,18,33,31,32,28,29,25,26,22,23,19,27,24,20,16,12,13,11,21,14,15,5,10,8,9,7,2,3,4,6,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,21.3,25.1,26.1,27.1/rA:59SOOOOOOO1O1O1CCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1;s1;;s3;s5s11;s2s12;s2s4s11;s3s4;s6s13;s15;s15;s7s16;s1;s7s10;s20;s20;s21;s22;s23;s25s26;s24;s24;s27;s28;s29;s31s32;s11;s12;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s5;s22;s23;s25;s26;s28;s29;s30;s30;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1336727 0.0888821 0.0657834</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="121">-18.76619 -18.76363 -18.76318 -18.75101 -18.74628 -10.01815 -10.00164 -9.99674 -9.96969 -9.96572 -9.95608 -9.95483 -9.95402 -9.95252 -9.95183 -9.95136 -9.94836 -9.93934 -9.93919 -9.92027 -9.91688 -9.91343 -9.91049 -9.91026 -9.91008 -9.90973 -9.88239 -9.87853 -7.95919 -5.97880 -5.97636 -5.97470 -1.12751 -1.02053 -1.01838 -0.99487 -0.97407 -0.95754 -0.93728 -0.93295 -0.90656 -0.83810 -0.79290 -0.77700 -0.73993 -0.72732 -0.72208 -0.70496 -0.69440 -0.68629 -0.67752 -0.64847 -0.63303 -0.62976 -0.59911 -0.59521 -0.57331 -0.56001 -0.55740 -0.55242 -0.54330 -0.53569 -0.52539 -0.50404 -0.49018 -0.48305 -0.47517 -0.46775 -0.46563 -0.45288 -0.44722 -0.43742 -0.43532 -0.43091 -0.42333 -0.42093 -0.41715 -0.41578 -0.40930 -0.40796 -0.40229 -0.40031 -0.39189 -0.39059 -0.38574 -0.38282 -0.37982 -0.37070 -0.36545 -0.36484 -0.35562 -0.35428 -0.34893 -0.34760 -0.33803 -0.33651 -0.33141 -0.32826 -0.32013 -0.31922 -0.31510 -0.31097 -0.30882 -0.30422 -0.29211 -0.28840 -0.28357 -0.28065 -0.27360 -0.26878 -0.26343 -0.26259 -0.25530 -0.24742 -0.23820 -0.23613 -0.23470 -0.23039 -0.22551 -0.21044 -0.19742</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="264">-0.09904 -0.07558 -0.07401 -0.04115 -0.02678 0.00525 0.01608 0.03953 0.04932 0.05333 0.06252 0.06965 0.07325 0.07845 0.08120 0.08245 0.09784 0.10200 0.10566 0.10797 0.11162 0.11278 0.11658 0.12085 0.12286 0.12583 0.12936 0.13067 0.13360 0.13673 0.13786 0.14247 0.14500 0.14590 0.15045 0.15629 0.15693 0.15738 0.15884 0.16168 0.16475 0.17262 0.17425 0.17935 0.18803 0.19158 0.19450 0.19866 0.20290 0.21214 0.21450 0.21659 0.22026 0.22106 0.22401 0.23241 0.23951 0.24262 0.24319 0.25571 0.25669 0.26081 0.26382 0.27197 0.27394 0.28040 0.28675 0.29084 0.29425 0.29616 0.29999 0.30334 0.31120 0.31493 0.31870 0.32329 0.32623 0.33079 0.33442 0.33849 0.33900 0.34108 0.34542 0.34598 0.35015 0.35373 0.36066 0.36225 0.36717 0.36817 0.36931 0.37371 0.37638 0.38025 0.38602 0.38654 0.38927 0.38984 0.39624 0.40204 0.40275 0.40561 0.40942 0.41132 0.41952 0.42212 0.42369 0.43126 0.43672 0.44553 0.44753 0.45460 0.46287 0.46715 0.47079 0.47561 0.48297 0.48854 0.49228 0.50094 0.51221 0.52247 0.52808 0.54429 0.55253 0.57138 0.58193 0.59389 0.59537 0.60077 0.60707 0.61208 0.61373 0.61762 0.63713 0.64406 0.65000 0.66201 0.67258 0.67692 0.68357 0.69636 0.70881 0.71126 0.71770 0.72721 0.73378 0.74324 0.76319 0.77730 0.80460 0.81441 0.81764 0.82596 0.83628 0.84307 0.84851 0.85442 0.86699 0.87343 0.88311 0.88434 0.90416 0.90781 0.91390 0.92231 0.92365 0.92967 0.93864 0.94793 0.95928 0.96109 0.96410 0.96787 0.97764 0.98237 0.99150 1.00731 1.00938 1.02462 1.02466 1.04002 1.04383 1.04703 1.05386 1.06508 1.07209 1.08292 1.08834 1.09491 1.11221 1.11661 1.12256 1.13000 1.14160 1.14659 1.14929 1.16283 1.16673 1.18459 1.19499 1.20111 1.21074 1.24300 1.25000 1.25948 1.26447 1.26520 1.28188 1.31201 1.32802 1.35112 1.35404 1.36865 1.38905 1.44155 1.48935 1.51021 1.52203 1.61576 1.70073 1.75006 1.78970 1.82959 1.84474 1.86144 1.91031 5.03217 5.16728 5.19054 7.36533 22.27265 22.28110 22.40423 22.46808 22.49182 22.50632 22.52577 22.53620 22.55366 22.55710 22.58989 22.59112 22.60761 22.63449 22.64096 22.64636 22.66106 22.66564 22.67191 22.67974 22.68884 22.75974 22.78815 41.48452 41.50909 41.53159 41.55121 41.56038 41.57034 41.58359 41.58978 41.60213 191.62978</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="390">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390</array>
                     <array dataType="xsd:string"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.5334 -6.2237 -1.8938</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">23.5197 -17.1608 -6.3589 2.5334 -6.2237 -1.8938</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">258.7806 213.9168 -30.5508 -25.1791 48.4281 -66.6603 20.2642 60.7677 -58.4721 54.8466</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10937.8953 -7388.7906 -2716.9518 575.3541 -299.4899 188.8466 359.7186 -123.7028 539.4941 -3313.8287 -2360.5167 -1694.5160 223.6595 -14.9249 188.6894</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="2.215042"
                                 y3="-2.04992"
                                 z3="1.408859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.707693"
                                 y3="-1.053573"
                                 z3="1.278664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.324472"
                                 y3="-2.560338"
                                 z3="-1.383324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.827687"
                                 y3="-1.675129"
                                 z3="0.225982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.976831"
                                 y3="-3.606576"
                                 z3="1.259682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.962928"
                                 y3="-0.89322"
                                 z3="0.661964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.593601"
                                 y3="1.517598"
                                 z3="0.706301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.783413"
                                 y3="-3.57301"
                                 z3="1.00732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.410577"
                                 y3="-1.666092"
                                 z3="2.968022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.81332"
                                 y3="3.362385"
                                 z3="2.110208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.90812"
                                 y3="-3.060652"
                                 z3="-0.056608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.413037"
                                 y3="-2.763673"
                                 z3="0.155579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.442105"
                                 y3="-1.25194"
                                 z3="0.518584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.654926"
                                 y3="-2.136516"
                                 z3="0.937987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.546512"
                                 y3="-1.70742"
                                 z3="-1.237746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.311902"
                                 y3="-0.776152"
                                 z3="1.441782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.735053"
                                 y3="-2.382618"
                                 z3="-1.922118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.231969"
                                 y3="-0.301733"
                                 z3="-1.758357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.46816"
                                 y3="0.662962"
                                 z3="1.914662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.680315"
                                 y3="-1.539031"
                                 z3="0.378593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.774578"
                                 y3="2.882204"
                                 z3="0.950079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.931497"
                                 y3="-2.242597"
                                 z3="-0.808635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.475371"
                                 y3="-0.480253"
                                 z3="0.849038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.910465"
                                 y3="3.664064"
                                 z3="-0.312905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.056623"
                                 y3="-1.851187"
                                 z3="-1.567712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.590804"
                                 y3="-0.113465"
                                 z3="0.069092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="5.895446"
                                 y3="-0.786215"
                                 z3="-1.146577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-1.144601"
                                 y3="5.059769"
                                 z3="-0.207588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.815068"
                                 y3="3.056345"
                                 z3="-1.592067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="7.101953"
                                 y3="-0.373124"
                                 z3="-1.967224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.284684"
                                 y3="5.841709"
                                 z3="-1.372224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-0.95496"
                                 y3="3.843505"
                                 z3="-2.754698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-1.190657"
                                 y3="5.235125"
                                 z3="-2.647867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.137291"
                                 y3="-4.132092"
                                 z3="0.058853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.83163"
                                 y3="-2.944405"
                                 z3="-0.766503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.460124"
                                 y3="-0.644681"
                                 z3="-0.405195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.007797"
                                 y3="-2.576472"
                                 z3="1.880382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.284605"
                                 y3="-1.430878"
                                 z3="2.335531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.566135"
                                 y3="-2.434362"
                                 z3="-3.011327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.865338"
                                 y3="-3.405068"
                                 z3="-1.531436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.657867"
                                 y3="-1.808278"
                                 z3="-1.730623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.443841"
                                 y3="0.166653"
                                 z3="-1.147102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.898632"
                                 y3="-0.354659"
                                 z3="-2.809462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.134878"
                                 y3="0.330274"
                                 z3="-1.702672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.383659"
                                 y3="0.762601"
                                 z3="2.5235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.405294"
                                 y3="0.988736"
                                 z3="2.505174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.009558"
                                 y3="-3.779275"
                                 z3="1.191901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.28731"
                                 y3="-3.071358"
                                 z3="-1.117195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="4.240531"
                                 y3="0.02566"
                                 z3="1.790578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="5.282113"
                                 y3="-2.381586"
                                 z3="-2.499068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="6.231884"
                                 y3="0.70798"
                                 z3="0.40823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.214842"
                                 y3="5.505173"
                                 z3="0.790345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.628685"
                                 y3="1.980898"
                                 z3="-1.660679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="8.037492"
                                 y3="-0.507541"
                                 z3="-1.393015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="7.186753"
                                 y3="-0.964008"
                                 z3="-2.894078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="7.045587"
                                 y3="0.694576"
                                 z3="-2.248487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-1.467669"
                                 y3="6.918386"
                                 z3="-1.288758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-0.881287"
                                 y3="3.375132"
                                 z3="-3.742259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-1.300712"
                                 y3="5.843061"
                                 z3="-3.552989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a47" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                           <bond atomRefs2="a33 a59" order="S"/>
                        </bondArray>
                        <formula concise="C23H26O9S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">452.3056999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H26O9S/c1-14-9-11-16(12-10-14)33(26,27)32-17(13-28-21(25)15-7-5-4-6-8-15)19-18(24)20-22(29-19)31-23(2,3)30-20/h4-12,17-20,22,24H,13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,17,18,33,31,32,28,29,25,26,22,23,19,27,24,20,16,12,13,11,21,14,15,5,10,8,9,7,2,3,4,6,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,21.3,25.1,26.1,27.1/rA:59SOOOOOOO1O1O1CCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1;s1;;s3;s5s11;s2s12;s2s4s11;s3s4;s6s13;s15;s15;s7s16;s1;s7s10;s20;s20;s21;s22;s23;s25s26;s24;s24;s27;s28;s29;s31s32;s11;s12;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s5;s22;s23;s25;s26;s28;s29;s30;s30;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1180260 0.0840881 0.0598504</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= 369 369 369 369 369 MxSgAt= 59 MxSgA2= 59.</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 32385 NPrTT= 164648 LenC2= 25107 LenP2D= 72689.</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= 390 RedAO= T EigKep= 8.49D-04 NBF= 390</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390</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= 361 361 361 361 361 MxSgAt= 59 MxSgA2= 59.</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">-1963.97746980190</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.26136647709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.283896675185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.47058775287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.209221275787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1962.61424507657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.856342676302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.63014835428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.015903277708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.76925164401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.139103289730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.83123355458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061981910576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.83624066236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005007107779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.83716738053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000926718170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.83724846015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081079614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.83724016354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008296607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.83725303234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012868804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.83724561239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007419956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.83725842585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012813462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.83725889730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000471453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.83725890629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.83725890655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.83725890679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.83725890679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-1964.83725891</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.959304790508e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.226584827137e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.513827119196e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      479648 IEndB=      479648 NGot=   402653184 MDV=   402342667</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402342667 LenY=   402190126</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.59674424e+00 5.11876942e-01 -2.44388523e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">16 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004398014 0.073749366 -0.069249068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006201339 0.006109703 0.019676599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006165949 -0.015657935 -0.017962450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027314229 0.011711260 0.001880892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017317102 -0.026621609 0.012901648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007097232 0.041873235 -0.031664056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007348180 -0.009009160 -0.012307246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053851119 -0.148692057 -0.073201028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037784278 0.001385499 0.193146417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037559767 0.023585994 0.052040964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003097358 -0.003947423 0.001108622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000395700 0.000866268 0.002197803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003165713 0.009083904 -0.004935350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004683733 0.003055351 0.007415442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004740236 -0.002768787 -0.004382503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012749408 0.004568684 0.011837030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010369688 -0.000151129 -0.005327718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006151380 0.009902880 -0.007349242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004938887 -0.004977926 0.008154886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052604653 0.020470119 -0.037080748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027248520 -0.011161235 -0.042864184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015508556 -0.012098033 -0.004764209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005476144 0.005358195 0.017964955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003957235 -0.000767744 0.009121104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002159564 0.000298079 -0.001044768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001089128 0.000068893 0.000121411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003294618 0.001107757 -0.004318928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006076155 0.004157744 0.007008620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008385404 -0.009871721 -0.001662564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011630821 0.004614410 -0.008059793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006793970 0.007703218 0.000594040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005629010 -0.002862108 -0.006282008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000142197 0.006249763 -0.010261280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006528858 0.005635974 0.003456475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005185368 0.003007243 0.000594126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009842674 -0.005115987 0.006570170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001072133 -0.006903479 -0.000755944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002443323 0.006048201 -0.006318894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001678552 -0.000631775 -0.005659625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002007302 -0.000985717 0.003087497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000269358 0.004358181 -0.001041993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002318726 -0.000959504 -0.001027044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000429748 -0.003914504 -0.003927117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003560147 0.002884873 -0.001494703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005637654 -0.001455895 -0.002846476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000272187 -0.006174522 0.004261242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005467169 0.011184745 0.007794914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000237321 0.000346977 0.001833209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000936638 -0.001014779 -0.000008564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000664451 -0.001034107 -0.003335233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002305557 0.002531365 0.001599121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000064810 -0.000845165 0.001450809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000437802 0.000305762 0.000751482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002722403 -0.000212843 0.001938350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001573092 -0.002118075 -0.002195619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000210264 0.003289581 0.000713650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002578178 0.003381445 -0.000610972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002845256 -0.001193916 -0.003690414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000094453 0.002252468 -0.003591733</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.193146417</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.023925518</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.93937106257</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.93933901269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000032049875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.93938350322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044490531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.93937815770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005345522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.93937823566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.93939425214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016016480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.93939520544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000953308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.93939528153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.93939528338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.93939528415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.93939528425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</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">-1964.93939528</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.956528188806e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.199505734690e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.380341405361e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      479648 IEndB=      479648 NGot=   402653184 MDV=   402342667</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402342667 LenY=   402190126</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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="390">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390</array>
                     <array dataType="xsd:string" dictRef="x:label" size="390">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="390">-88.333251 -18.819161 -18.805648 -18.802178 -18.801977 -18.774128 -18.770744 -18.769030 -18.757028 -18.748883 -10.027329 -10.005928 -9.998312 -9.987177 -9.975438 -9.960829 -9.959165 -9.958302 -9.958017 -9.957934 -9.957778 -9.955936 -9.947067 -9.946783 -9.929543 -9.921838 -9.921266 -9.918720 -9.917946 -9.917469 -9.917057 -9.886236 -9.884596 -7.923868 -5.943621 -5.942341 -5.940998 -1.017538 -1.007014 -0.997879 -0.943040 -0.933039 -0.924885 -0.922443 -0.913750 -0.898837 -0.831170 -0.789365 -0.759121 -0.734748 -0.725974 -0.723155 -0.702671 -0.688263 -0.686241 -0.678287 -0.648816 -0.632567 -0.628993 -0.596955 -0.596507 -0.571652 -0.560642 -0.556469 -0.545926 -0.535218 -0.522418 -0.518548 -0.506113 -0.490265 -0.483174 -0.472665 -0.465059 -0.458803 -0.450646 -0.443028 -0.439177 -0.432473 -0.428622 -0.425746 -0.421551 -0.419643 -0.413932 -0.409175 -0.406023 -0.405083 -0.395741 -0.391005 -0.388755 -0.385567 -0.383661 -0.377159 -0.373167 -0.364611 -0.360263 -0.353533 -0.352677 -0.345215 -0.342977 -0.342542 -0.341712 -0.334130 -0.325410 -0.323947 -0.317155 -0.315486 -0.315079 -0.305370 -0.295768 -0.287218 -0.284891 -0.282314 -0.277255 -0.276816 -0.270340 -0.265998 -0.262676 -0.256714 -0.254923 -0.238599 -0.237762 -0.237120 -0.228050 -0.224404 -0.214403 -0.209353 -0.138010 -0.102157 -0.086444 -0.080735 -0.052441 -0.047518 -0.019746 -0.010828 0.002422 0.027009 0.043234 0.048144 0.056020 0.066085 0.067522 0.082724 0.084592 0.089143 0.096341 0.100226 0.103323 0.106189 0.108971 0.113383 0.119296 0.120228 0.121124 0.124732 0.125890 0.127128 0.129265 0.133381 0.135041 0.137458 0.140820 0.147970 0.152999 0.154239 0.154427 0.159774 0.165838 0.168369 0.177003 0.180498 0.181596 0.182797 0.186657 0.192257 0.196260 0.198292 0.198930 0.206032 0.207788 0.210429 0.214953 0.219388 0.227876 0.231240 0.238236 0.240113 0.245243 0.252849 0.258304 0.260870 0.265311 0.268840 0.274220 0.275710 0.277653 0.284191 0.287532 0.290976 0.300488 0.304780 0.306212 0.313904 0.317862 0.320018 0.325785 0.327278 0.332821 0.335464 0.338069 0.339684 0.345981 0.347178 0.351467 0.354068 0.357309 0.358866 0.362387 0.367817 0.368957 0.372094 0.377154 0.379551 0.380650 0.384020 0.384904 0.387891 0.391861 0.395438 0.399072 0.401114 0.402543 0.413427 0.421175 0.423627 0.427084 0.436731 0.444393 0.450211 0.457325 0.458079 0.462753 0.464364 0.466756 0.471506 0.488119 0.494638 0.498061 0.503343 0.516132 0.535139 0.536709 0.551599 0.570987 0.576131 0.581796 0.584575 0.593863 0.594178 0.604637 0.608050 0.622725 0.632231 0.640041 0.658217 0.659674 0.663845 0.675410 0.687118 0.692990 0.702313 0.705832 0.709669 0.715996 0.730867 0.753334 0.763620 0.775676 0.783577 0.794380 0.808224 0.810483 0.829714 0.831990 0.840030 0.855821 0.864295 0.875348 0.881799 0.884580 0.900349 0.905652 0.908498 0.915933 0.919384 0.922908 0.939442 0.947091 0.957089 0.962355 0.973448 0.979051 0.980956 0.993806 0.996841 1.005000 1.008283 1.017314 1.026498 1.038002 1.039629 1.046630 1.055739 1.063486 1.068744 1.078925 1.080148 1.097597 1.098724 1.115209 1.119158 1.121780 1.133751 1.140416 1.144645 1.157902 1.167053 1.178635 1.187772 1.196351 1.203768 1.221342 1.243544 1.248509 1.269016 1.276766 1.289387 1.315463 1.323236 1.343710 1.365836 1.399782 1.417078 1.436883 1.448243 1.488989 1.596406 1.677648 1.711835 1.738489 1.770866 1.790324 1.839768 1.890675 5.027096 5.104386 5.149469 7.333725 22.253401 22.275852 22.413451 22.464236 22.477399 22.488038 22.512724 22.530562 22.544820 22.565520 22.576084 22.577765 22.596378 22.618457 22.626848 22.634856 22.651675 22.654031 22.659553 22.664124 22.674829 22.737282 22.765757 41.395784 41.411830 41.491346 41.518821 41.534471 41.554279 41.560607 41.584464 41.593621 191.573532</array>
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                        z3="-2.24848733"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-1.46766926"
                        y3="6.91838574"
                        z3="-1.2887581"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-0.88128692"
                        y3="3.37513168"
                        z3="-3.74225891"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-1.30071168"
                        y3="5.84306083"
                        z3="-3.55298895"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a47" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a33 a59" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">452.3056999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H26O9S/c1-14-9-11-16(12-10-14)33(26,27)32-17(13-28-21(25)15-7-5-4-6-8-15)19-18(24)20-22(29-19)31-23(2,3)30-20/h4-12,17-20,22,24H,13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,17,18,33,31,32,28,29,25,26,22,23,19,27,24,20,16,12,13,11,21,14,15,5,10,8,9,7,2,3,4,6,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,21.3,25.1,26.1,27.1/rA:59SOOOOOOO1O1O1CCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1;s1;;s3;s5s11;s2s12;s2s4s11;s3s4;s6s13;s15;s15;s7s16;s1;s7s10;s20;s20;s21;s22;s23;s25s26;s24;s24;s27;s28;s29;s31s32;s11;s12;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s5;s22;s23;s25;s26;s28;s29;s30;s30;s30;s31;s32;s33;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000229742</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H26O9S)]</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="2.21504"
                        y3="-2.04992"
                        z3="1.40886"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.70769"
                        y3="-1.05357"
                        z3="1.27866"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.32447"
                        y3="-2.56034"
                        z3="-1.38332"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.82769"
                        y3="-1.67513"
                        z3="0.22598"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.97683"
                        y3="-3.60658"
                        z3="1.25968"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.96293"
                        y3="-0.89322"
                        z3="0.66196"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.5936"
                        y3="1.5176"
                        z3="0.7063"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.78341"
                        y3="-3.57301"
                        z3="1.00732"/>
                  <atom elementType="O"
                        id="a9"
                        x3="2.41058"
                        y3="-1.66609"
                        z3="2.96802"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-0.81332"
                        y3="3.36239"
                        z3="2.11021"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.90812"
                        y3="-3.06065"
                        z3="-0.05661"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.41304"
                        y3="-2.76367"
                        z3="0.15558"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.44211"
                        y3="-1.25194"
                        z3="0.51858"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.65493"
                        y3="-2.13652"
                        z3="0.93799"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.54651"
                        y3="-1.70742"
                        z3="-1.23775"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.3119"
                        y3="-0.77615"
                        z3="1.44178"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.73505"
                        y3="-2.38262"
                        z3="-1.92212"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.23197"
                        y3="-0.30173"
                        z3="-1.75836"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.46816"
                        y3="0.66296"
                        z3="1.91466"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.68032"
                        y3="-1.53903"
                        z3="0.37859"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.77458"
                        y3="2.8822"
                        z3="0.95008"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.9315"
                        y3="-2.2426"
                        z3="-0.80864"/>
                  <atom elementType="C"
                        id="a23"
                        x3="4.47537"
                        y3="-0.48025"
                        z3="0.84904"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.91047"
                        y3="3.66406"
                        z3="-0.31291"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.05662"
                        y3="-1.85119"
                        z3="-1.56771"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.5908"
                        y3="-0.11347"
                        z3="0.06909"/>
                  <atom elementType="C"
                        id="a27"
                        x3="5.89545"
                        y3="-0.78622"
                        z3="-1.14658"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.1446"
                        y3="5.05977"
                        z3="-0.20759"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.81507"
                        y3="3.05634"
                        z3="-1.59207"/>
                  <atom elementType="C"
                        id="a30"
                        x3="7.10195"
                        y3="-0.37312"
                        z3="-1.96722"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-1.28468"
                        y3="5.84171"
                        z3="-1.37222"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-0.95496"
                        y3="3.84351"
                        z3="-2.7547"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-1.19066"
                        y3="5.23513"
                        z3="-2.64787"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.13729"
                        y3="-4.13209"
                        z3="0.05885"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.83163"
                        y3="-2.94441"
                        z3="-0.7665"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.46012"
                        y3="-0.64468"
                        z3="-0.4052"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.0078"
                        y3="-2.57647"
                        z3="1.88038"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.28461"
                        y3="-1.43088"
                        z3="2.33553"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-5.56614"
                        y3="-2.43436"
                        z3="-3.01133"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.86534"
                        y3="-3.40507"
                        z3="-1.53144"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-6.65787"
                        y3="-1.80828"
                        z3="-1.73062"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.44384"
                        y3="0.16665"
                        z3="-1.1471"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.89863"
                        y3="-0.35466"
                        z3="-2.80946"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.13488"
                        y3="0.33027"
                        z3="-1.70267"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-1.38366"
                        y3="0.7626"
                        z3="2.5235"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.40529"
                        y3="0.98874"
                        z3="2.50517"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.00956"
                        y3="-3.77928"
                        z3="1.1919"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.28731"
                        y3="-3.07136"
                        z3="-1.1172"/>
                  <atom elementType="H"
                        id="a49"
                        x3="4.24053"
                        y3="0.02566"
                        z3="1.79058"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.28211"
                        y3="-2.38159"
                        z3="-2.49907"/>
                  <atom elementType="H"
                        id="a51"
                        x3="6.23188"
                        y3="0.70798"
                        z3="0.40823"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.21484"
                        y3="5.50517"
                        z3="0.79035"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.62869"
                        y3="1.9809"
                        z3="-1.66068"/>
                  <atom elementType="H"
                        id="a54"
                        x3="8.03749"
                        y3="-0.50754"
                        z3="-1.39302"/>
                  <atom elementType="H"
                        id="a55"
                        x3="7.18675"
                        y3="-0.96401"
                        z3="-2.89408"/>
                  <atom elementType="H"
                        id="a56"
                        x3="7.04559"
                        y3="0.69458"
                        z3="-2.24849"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-1.46767"
                        y3="6.91839"
                        z3="-1.28876"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-0.88129"
                        y3="3.37513"
                        z3="-3.74226"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-1.30071"
                        y3="5.84306"
                        z3="-3.55299"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a47" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a52" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a30 a54" order="S"/>
                  <bond atomRefs2="a30 a56" order="S"/>
                  <bond atomRefs2="a30 a55" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a57" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a58" order="S"/>
                  <bond atomRefs2="a33 a59" order="S"/>
               </bondArray>
               <formula concise="C23H26O9S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">452.3056999999997</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/C23H26O9S/c1-14-9-11-16(12-10-14)33(26,27)32-17(13-28-21(25)15-7-5-4-6-8-15)19-18(24)20-22(29-19)31-23(2,3)30-20/h4-12,17-20,22,24H,13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,17,18,33,31,32,28,29,25,26,22,23,19,27,24,20,16,12,13,11,21,14,15,5,10,8,9,7,2,3,4,6,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,21.3,25.1,26.1,27.1/rA:59SOOOOOOO1O1O1CCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1;s1;;s3;s5s11;s2s12;s2s4s11;s3s4;s6s13;s15;s15;s7s16;s1;s7s10;s20;s20;s21;s22;s23;s25s26;s24;s24;s27;s28;s29;s31s32;s11;s12;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s5;s22;s23;s25;s26;s28;s29;s30;s30;s30;s31;s32;s33;/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-6082.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=000229742-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">000229742</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">32 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">31.9720718 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000278 0.000065 0.083107 0.022490</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.715881e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3693.2482976418</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">390</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">908</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">390</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">126</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">126</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H26O9S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.556255"
                                 y3="-1.693262"
                                 z3="-0.935219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.451423"
                                 y3="-1.381549"
                                 z3="-1.197858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.043035"
                                 y3="-2.421401"
                                 z3="1.684093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.538668"
                                 y3="-2.077407"
                                 z3="-0.126394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.412841"
                                 y3="-3.619085"
                                 z3="-0.604826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.120143"
                                 y3="-0.599617"
                                 z3="-0.482319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.72605"
                                 y3="1.519034"
                                 z3="-1.065144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.297892"
                                 y3="-3.156108"
                                 z3="-0.256493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.80264"
                                 y3="-1.591733"
                                 z3="-2.530692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="1.087863"
                                 y3="3.012417"
                                 z3="-2.814821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.480111"
                                 y3="-3.103923"
                                 z3="0.500404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.024718"
                                 y3="-2.649038"
                                 z3="0.292069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.223331"
                                 y3="-1.253615"
                                 z3="-0.364667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.272414"
                                 y3="-2.499723"
                                 z3="-0.686257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.352074"
                                 y3="-1.789638"
                                 z3="1.324458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.105392"
                                 y3="-0.811607"
                                 z3="-1.319062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.486576"
                                 y3="-2.479209"
                                 z3="2.082273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.254894"
                                 y3="-0.280534"
                                 z3="1.567542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.413381"
                                 y3="0.474613"
                                 z3="-2.073954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.873441"
                                 y3="-0.796783"
                                 z3="0.029574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.063952"
                                 y3="2.773294"
                                 z3="-1.581848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.134418"
                                 y3="-1.218376"
                                 z3="1.341732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.555425"
                                 y3="0.252004"
                                 z3="-0.61026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.381213"
                                 y3="3.756011"
                                 z3="-0.505505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.148043"
                                 y3="-0.536992"
                                 z3="2.051372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.561245"
                                 y3="0.912117"
                                 z3="0.124327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-5.869319"
                                 y3="0.533312"
                                 z3="1.460309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.784766"
                                 y3="5.05964"
                                 z3="-0.894862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.292693"
                                 y3="3.42359"
                                 z3="0.871571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-6.956672"
                                 y3="1.258814"
                                 z3="2.229121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="2.099753"
                                 y3="6.023025"
                                 z3="0.084987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="1.608027"
                                 y3="4.39169"
                                 z3="1.848427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="2.012503"
                                 y3="5.690844"
                                 z3="1.458338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.562127"
                                 y3="-4.198859"
                                 z3="0.591074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.486555"
                                 y3="-2.567651"
                                 z3="1.253677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.379388"
                                 y3="-0.489183"
                                 z3="0.418752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.503598"
                                 y3="-3.156487"
                                 z3="-1.535612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.063961"
                                 y3="-1.615128"
                                 z3="-2.063287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.38407"
                                 y3="-2.297582"
                                 z3="3.165828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.458997"
                                 y3="-3.565547"
                                 z3="1.897553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.460818"
                                 y3="-2.085515"
                                 z3="1.744665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.494941"
                                 y3="0.166656"
                                 z3="0.906742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.987034"
                                 y3="-0.084593"
                                 z3="2.62044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.225712"
                                 y3="0.197951"
                                 z3="1.352265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.292278"
                                 y3="0.328157"
                                 z3="-2.725753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.447917"
                                 y3="0.799009"
                                 z3="-2.682796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.580974"
                                 y3="-3.637392"
                                 z3="-0.465621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.582872"
                                 y3="-2.053767"
                                 z3="1.783261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.319854"
                                 y3="0.530837"
                                 z3="-1.641935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.378164"
                                 y3="-0.842861"
                                 z3="3.077569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-6.112655"
                                 y3="1.734115"
                                 z3="-0.345818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="1.846009"
                                 y3="5.291663"
                                 z3="-1.963321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.975008"
                                 y3="2.417517"
                                 z3="1.15954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-7.937279"
                                 y3="1.147759"
                                 z3="1.730027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-7.055606"
                                 y3="0.873837"
                                 z3="3.25742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.745748"
                                 y3="2.342338"
                                 z3="2.29041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="2.41326"
                                 y3="7.02792"
                                 z3="-0.217641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="1.539768"
                                 y3="4.135838"
                                 z3="2.911422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="2.258506"
                                 y3="6.439623"
                                 z3="2.219755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a20" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a47" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a28 a52" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a30 a54" order="S"/>
                           <bond atomRefs2="a30 a56" order="S"/>
                           <bond atomRefs2="a30 a55" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a57" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a32 a58" order="S"/>
                           <bond atomRefs2="a33 a59" order="S"/>
                        </bondArray>
                        <formula concise="C23H26O9S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">452.3056999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H26O9S/c1-14-9-11-16(12-10-14)33(26,27)32-17(13-28-21(25)15-7-5-4-6-8-15)19-18(24)20-22(29-19)31-23(2,3)30-20/h4-12,17-20,22,24H,13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:30,17,18,33,31,32,28,29,25,26,22,23,19,27,24,20,16,12,13,11,21,14,15,5,10,8,9,7,2,3,4,6,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,21.3,25.1,26.1,27.1/rA:59SOOOOOOO1O1O1CCCCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;;s1;s1;;s3;s5s11;s2s12;s2s4s11;s3s4;s6s13;s15;s15;s7s16;s1;s7s10;s20;s20;s21;s22;s23;s25s26;s24;s24;s27;s28;s29;s31s32;s11;s12;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s5;s22;s23;s25;s26;s28;s29;s30;s30;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1180260 0.0840881 0.0598504</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= 32385 NPrTT= 164648 LenC2= 25107 LenP2D= 72689.</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= 390 RedAO= T EigKep= 8.49D-04 NBF= 390</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390</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= 361 361 362 362 363 MxSgAt= 59 MxSgA2= 59.</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">-1964.03633545339</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1963.25730806523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.779027388165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1961.90002079613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.357287269091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.32648020982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.426459413688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.50366762741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.177187417589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.89839104037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.394723412960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.92971865090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031327610530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.93648952532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006770874415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.93870034070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002210815388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.93904162133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000341280624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.93920339352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000161772190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.93924233560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038942077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.93925589423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013558632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.93929815072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042256494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.93930857811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010427385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.93929969770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008880410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.93931000230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010304600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.93931108918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001086886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.93931110482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.93931110833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.93931110899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.93931110905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1964.93931110905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-1964.93931111</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">1.956528716549e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.199505799213e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.380341666826e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      480292 IEndB=      480292 NGot=   939524096 MDV=   939212935</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939212935 LenY=   939060394</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111</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= 939523112 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 630000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 3.33D-14 1.00D-09 XBig12= 6.11D+02 9.23D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 3.33D-14 1.00D-09 XBig12= 3.16D+02 3.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 3.33D-14 1.00D-09 XBig12= 1.32D+00 1.19D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 3.33D-14 1.00D-09 XBig12= 7.68D-04 1.61D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">136 vectors produced by pass 4 Test12= 3.33D-14 1.00D-09 XBig12= 1.30D-07 2.42D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 3.33D-14 1.00D-09 XBig12= 1.19D-11 2.01D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 3.33D-14 1.00D-09 XBig12= 3.11D-15 4.88D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.41D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 859 with 180 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 308.31 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">326.890 -11.412 311.603 -9.221 10.305 286.437</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">473.556 -6.055 574.615 -12.463 -13.629 645.970</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">PT15103.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jan  5 05:52:04 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="126">-88.33322 -18.81914 -18.80564 -18.80216 -18.80195 -18.77413 -18.77074 -18.76906 -18.75702 -18.74890 -10.02733 -10.00593 -9.99833 -9.98717 -9.97544 -9.96082 -9.95917 -9.95830 -9.95801 -9.95794 -9.95778 -9.95595 -9.94706 -9.94678 -9.92954 -9.92184 -9.92126 -9.91872 -9.91794 -9.91747 -9.91705 -9.88623 -9.88459 -7.92384 -5.94360 -5.94232 -5.94097 -1.01753 -1.00701 -0.99788 -0.94304 -0.93304 -0.92488 -0.92245 -0.91374 -0.89884 -0.83115 -0.78936 -0.75912 -0.73475 -0.72598 -0.72316 -0.70267 -0.68826 -0.68624 -0.67829 -0.64882 -0.63257 -0.62899 -0.59696 -0.59650 -0.57165 -0.56064 -0.55647 -0.54593 -0.53522 -0.52241 -0.51853 -0.50611 -0.49026 -0.48318 -0.47266 -0.46505 -0.45881 -0.45064 -0.44303 -0.43918 -0.43247 -0.42862 -0.42574 -0.42156 -0.41965 -0.41393 -0.40918 -0.40602 -0.40509 -0.39574 -0.39101 -0.38875 -0.38557 -0.38367 -0.37716 -0.37317 -0.36461 -0.36026 -0.35353 -0.35268 -0.34521 -0.34298 -0.34254 -0.34171 -0.33413 -0.32541 -0.32394 -0.31715 -0.31549 -0.31508 -0.30537 -0.29576 -0.28721 -0.28489 -0.28231 -0.27726 -0.27681 -0.27035 -0.26600 -0.26267 -0.25671 -0.25492 -0.23861 -0.23776 -0.23713 -0.22805 -0.22441 -0.21442 -0.20936</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="264">-0.13800 -0.10215 -0.08645 -0.08073 -0.05244 -0.04752 -0.01973 -0.01079 0.00242 0.02701 0.04323 0.04815 0.05602 0.06608 0.06753 0.08273 0.08460 0.08916 0.09634 0.10022 0.10333 0.10619 0.10896 0.11338 0.11929 0.12023 0.12112 0.12472 0.12588 0.12712 0.12926 0.13337 0.13503 0.13746 0.14082 0.14796 0.15300 0.15424 0.15443 0.15977 0.16580 0.16836 0.17700 0.18050 0.18161 0.18278 0.18664 0.19226 0.19626 0.19829 0.19893 0.20603 0.20779 0.21043 0.21494 0.21938 0.22788 0.23126 0.23823 0.24011 0.24526 0.25285 0.25828 0.26088 0.26530 0.26884 0.27423 0.27571 0.27767 0.28422 0.28753 0.29101 0.30047 0.30478 0.30622 0.31390 0.31785 0.32004 0.32580 0.32728 0.33281 0.33546 0.33809 0.33969 0.34597 0.34718 0.35147 0.35409 0.35732 0.35894 0.36242 0.36782 0.36896 0.37209 0.37715 0.37958 0.38065 0.38403 0.38492 0.38787 0.39188 0.39547 0.39908 0.40114 0.40253 0.41345 0.42123 0.42366 0.42707 0.43673 0.44440 0.45019 0.45726 0.45808 0.46274 0.46435 0.46676 0.47152 0.48810 0.49463 0.49806 0.50339 0.51612 0.53512 0.53664 0.55159 0.57098 0.57613 0.58180 0.58458 0.59386 0.59420 0.60461 0.60804 0.62274 0.63216 0.64006 0.65822 0.65963 0.66385 0.67541 0.68717 0.69300 0.70233 0.70585 0.70969 0.71603 0.73091 0.75336 0.76365 0.77567 0.78358 0.79438 0.80822 0.81049 0.82977 0.83199 0.84002 0.85581 0.86430 0.87536 0.88181 0.88459 0.90036 0.90565 0.90849 0.91593 0.91938 0.92289 0.93945 0.94708 0.95709 0.96236 0.97345 0.97905 0.98094 0.99381 0.99685 1.00497 1.00824 1.01730 1.02648 1.03799 1.03961 1.04662 1.05570 1.06348 1.06875 1.07893 1.08012 1.09760 1.09872 1.11521 1.11914 1.12177 1.13374 1.14041 1.14461 1.15790 1.16707 1.17861 1.18776 1.19632 1.20377 1.22135 1.24354 1.24851 1.26901 1.27674 1.28938 1.31547 1.32322 1.34371 1.36584 1.39978 1.41707 1.43689 1.44821 1.48900 1.59642 1.67764 1.71184 1.73848 1.77085 1.79035 1.83975 1.89062 5.02712 5.10440 5.14952 7.33376 22.25341 22.27585 22.41345 22.46424 22.47740 22.48804 22.51272 22.53056 22.54482 22.56552 22.57608 22.57777 22.59638 22.61846 22.62685 22.63486 22.65168 22.65403 22.65955 22.66412 22.67483 22.73729 22.76576 41.39580 41.41185 41.49136 41.51883 41.53446 41.55426 41.56061 41.58446 41.59360 191.57356</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="59">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">S O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">0.957325 -0.265592 -0.304266 -0.247942 -0.475719 -0.402466 -0.290516 -0.536978 -0.484606 -0.254896 -0.139765 -0.192620 -0.023848 -0.099529 0.367534 -0.143557 -0.689643 -0.686791 -0.271473 -0.006611 0.226719 -0.232535 -0.240712 0.206579 -0.387737 -0.322963 0.454804 -0.341377 -0.333896 -0.795099 -0.221402 -0.220685 -0.223413 0.263631 0.260627 0.253766 0.259662 0.294965 0.216593 0.236672 0.224314 0.256279 0.215317 0.220179 0.266928 0.248354 0.389714 0.286015 0.282764 0.250550 0.249895 0.270591 0.264621 0.242571 0.231550 0.241700 0.233643 0.230775 0.232004</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.957325 -0.265592 -0.304266 -0.247942 -0.086005 -0.402466 -0.290516 -0.536978 -0.484606 -0.254896 0.123866 0.068007 0.229918 0.160133 0.367534 0.151408 -0.012064 0.004985 0.243809 -0.006611 0.226719 0.053480 0.042051 0.206579 -0.137188 -0.073068 0.454804 -0.070786 -0.069274 -0.079279 0.012241 0.010090 0.008591</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.19153669e+00 1.52182760e+00 2.60593389e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.26889959e+02 -1.14116566e+01 3.11603383e+02 -9.22126644e+00 1.03051224e+01 2.86436769e+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">-23.7187 -6.3658 -4.1409 -0.0003 0.0006 0.0008 4.1058 5.2496 10.8573</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="171">-23.6478 3.0771 10.5760 10.9995 22.9546 28.2133 33.5127 44.6242 50.3617 53.7160 56.8378 87.0402 94.7117 106.2686 116.7880 129.4788 134.8962 142.6862 170.3299 176.3518 185.0205 195.3674 220.0890 226.4261 233.0520 243.4000 268.3700 268.7691 297.4982 303.7032 312.6498 327.2468 347.2833 349.5273 357.4951 384.2485 388.3088 403.6040 407.0351 416.6568 434.9652 441.3368 445.7515 472.6653 488.5372 510.2205 535.6149 545.1982 592.8977 598.7147 614.0372 618.6819 620.0920 638.3673 668.9210 679.5722 701.6110 702.6847 720.9645 725.5968 749.8984 765.4271 777.4031 795.3103 803.9509 808.7933 819.0977 826.1796 832.0712 846.2876 847.2313 851.6794 864.9233 878.7646 900.8409 921.7229 940.9366 943.5547 948.5158 953.8529 964.7752 982.0768 984.2861 986.8142 990.1091 991.3336 995.5123 996.2780 997.1799 1008.6555 1018.7798 1021.9829 1034.5487 1048.2952 1050.4760 1053.2318 1066.4925 1076.1083 1088.7420 1122.4157 1138.7097 1153.7914 1173.7015 1181.2216 1187.5752 1190.7568 1207.7609 1213.7173 1219.3468 1239.3713 1242.2863 1246.4795 1250.9765 1262.4981 1272.6145 1288.6326 1300.0022 1301.1645 1314.8156 1318.8809 1336.5468 1345.1621 1360.7160 1378.1617 1382.1353 1389.5741 1391.1974 1394.4189 1402.3463 1403.8623 1437.8142 1447.0259 1448.8455 1453.9835 1467.2008 1468.6947 1472.7295 1475.0711 1475.7871 1478.3504 1584.6024 1592.4437 1595.6237 1611.6643 1621.8387 2985.7413 2998.6299 3002.7536 3009.4852 3026.0857 3030.6654 3042.7914 3065.2030 3066.2271 3097.1230 3097.7238 3098.0935 3106.9087 3109.9342 3113.6480 3116.8668 3129.2806 3141.6698 3142.1018 3146.2093 3154.5329 3166.5541 3167.6673 3172.0418 3176.6461 3299.5731</array>
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               <property>
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</module>
