<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000277277</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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">
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                        z3="-0.49108"/>
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                        z3="1.47559"/>
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                        z3="1.85633"/>
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                        x3="-6.07325"
                        y3="-0.77043"
                        z3="-0.96767"/>
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                        x3="-1.13266"
                        y3="-4.05224"
                        z3="-1.95073"/>
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                        y3="-5.12101"
                        z3="-0.83468"/>
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               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a55" order="S"/>
                  <bond atomRefs2="a8 a58" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a56" order="S"/>
                  <bond atomRefs2="a13 a57" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a28 a36" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a33 a50" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a53" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a54" order="S"/>
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               <formula concise="C26H19N3O8S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">546.4234999999998</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/C26H19N3O8S2/c27-14-7-10-16(20(11-14)38(32,33)34)13-5-8-15(9-6-13)29-19-12-21(39(35,36)37)24(28)23-22(19)25(30)17-3-1-2-4-18(17)26(23)31/h1-12,29,32,35H,27-28H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,25,26,33,34,39,29,30,36,37,23,27,38,24,28,19,21,16,35,18,14,15,17,20,22,13,12,11,3,4,8,9,10,5,6,7,2,1/E:(5,6)(8,9)(33,34)(36,37)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,30.1,31.1,33.1,34.1,36.1,37.1/rA:58SSO1O1OO1O1OO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s2;s2;s2;;;;;s14;s11s14;s12s15;s1s17;;s3s14s19;s19;s4s15s21;s16s18;s11;s19;s21;;s27;s24;s24;s25;s26s31;s27s29;s27s30;s2s28;s28;s35;s13s37;s36s38;s23;s11;s25;s26;s12;s12;s29;s30;s31;s32;s33;s34;s36;s37;s39;s5;s13;s13;s8;/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-18988.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=000277277.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
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                     <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>
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               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
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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="58">32 32 16 16 16 16 16 16 16 16 14 14 14 12 12 12 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</array>
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                            dataType="xsd:double"
                            dictRef="x:x"
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                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 0 0 0 0 0 0 0 0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">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 2 2 3 4 5 8 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 18 19 19 19 21 21 23 24 24 25 25 26 26 27 27 27 28 28 29 29 30 30 31 31 32 33 34 35 36 36 37 37 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">5 6 7 18 8 9 10 35 20 22 55 58 16 24 41 17 44 45 38 56 57 15 16 20 17 22 23 18 23 20 21 25 22 26 40 29 30 31 42 32 43 28 33 34 35 36 33 46 34 47 32 48 49 50 51 37 39 52 38 53 39 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.6848 1.4362 1.4485 1.7062 1.6845 1.4373 1.4455 1.7238 1.2158 1.2243 0.9691 0.9694 1.4327 1.4231 1.0348 1.3609 1.0315 1.0293 1.4176 1.0114 1.0103 1.4067 1.4049 1.5099 1.441 1.4758 1.4161 1.4349 1.3861 1.487 1.4045 1.3987 1.4951 1.3983 1.1049 1.4084 1.4148 1.4012 1.094 1.4016 1.0949 1.4773 1.4029 1.4074 1.3969 1.4145 1.3943 1.0863 1.3898 1.0888 1.3961 1.0909 1.0911 1.0913 1.095 1.4006 1.3858 1.0917 1.4052 1.0963 1.4174 1.0894</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="101">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">5 5 5 6 6 7 8 8 8 9 9 10 1 2 16 16 24 17 17 44 38 38 56 15 15 16 14 14 17 11 11 14 12 12 15 1 1 17 20 20 21 3 3 14 19 19 22 4 4 15 16 16 18 11 11 29 19 19 31 21 21 32 28 28 33 27 27 35 24 24 33 24 24 34 25 25 32 26 26 31 27 27 29 27 27 30 2 2 28 28 28 39 35 35 38 13 13 37 36 36 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 1 1 1 1 2 2 2 2 2 2 5 8 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 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 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">6 7 18 7 18 18 9 10 35 10 35 35 55 58 24 41 41 44 45 45 56 57 57 16 20 20 17 22 22 14 23 23 15 18 18 17 23 23 21 25 25 14 19 19 22 26 26 15 21 21 18 40 40 29 30 30 31 42 42 32 43 43 33 34 34 35 36 36 33 46 46 34 47 47 32 48 48 31 49 49 29 50 50 30 51 51 28 37 37 39 52 52 38 53 53 37 39 39 38 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">104.0954 105.3418 100.2305 120.3302 113.1339 111.021 107.4713 103.391 101.8347 119.072 111.7695 111.3749 116.5329 115.7529 120.8074 114.3703 115.4228 123.0747 120.9241 115.9758 115.8958 115.8909 111.6835 120.8652 119.7949 119.3291 119.6767 120.5144 119.7931 123.8493 116.7016 119.313 120.957 120.4863 118.5556 123.0096 116.9466 120.0377 119.9253 119.8591 120.2003 121.4021 121.4301 117.1653 120.6799 119.8654 119.4546 122.5677 119.2974 118.1033 121.3719 118.0075 120.6148 123.0689 116.9591 119.9066 119.7347 119.5874 120.6769 119.8699 119.4185 120.7112 119.2937 121.338 119.3478 123.2195 118.0181 118.7544 119.5128 121.1812 119.3044 119.8189 120.4343 119.7214 120.1255 119.7191 120.1548 120.2 119.6764 120.1233 120.8748 119.7037 119.4209 120.5217 119.934 119.5315 122.6504 116.4525 120.894 121.0987 118.9299 119.971 120.0095 120.0433 119.9391 120.4087 119.9651 119.4461 119.7905 120.2167 119.987</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="150">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="150">6 7 18 5 5 6 6 7 7 9 10 35 8 8 9 9 10 10 24 24 41 41 16 16 41 41 44 44 45 45 56 56 57 57 16 16 20 20 15 15 20 20 15 15 16 16 14 14 22 22 14 14 17 17 11 11 14 14 12 12 15 15 1 1 17 17 21 21 25 25 20 20 25 25 20 20 21 21 19 19 26 26 19 19 22 22 11 11 30 30 11 11 29 29 19 19 42 42 21 21 43 43 33 33 34 34 28 28 34 34 28 28 33 33 27 27 36 36 27 27 35 35 24 24 46 46 24 24 47 47 25 25 48 48 2 2 28 28 28 28 52 52 35 35 53 53 13 13 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="150">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="150">5 5 5 18 18 18 18 18 18 8 8 8 35 35 35 35 35 35 16 16 16 16 24 24 24 24 17 17 17 17 38 38 38 38 15 15 15 15 16 16 16 16 20 20 20 20 17 17 17 17 22 22 22 22 23 23 23 23 18 18 18 18 23 23 23 23 20 20 20 20 21 21 21 21 25 25 25 25 22 22 22 22 26 26 26 26 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 28 28 28 28 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 33 33 33 33 34 34 34 34 32 32 32 32 37 37 37 37 39 39 39 39 38 38 38 38 39 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="150">55 55 55 17 23 17 23 17 23 58 58 58 28 37 28 37 28 37 14 23 14 23 29 30 29 30 15 18 15 18 37 39 37 39 17 22 17 22 11 23 11 23 3 19 3 19 12 18 12 18 4 21 4 21 18 40 18 40 1 23 1 23 16 40 16 40 3 14 3 14 22 26 22 26 31 42 31 42 4 15 4 15 32 43 32 43 33 46 33 46 34 47 34 47 32 48 32 48 31 49 31 49 35 36 35 36 29 50 29 50 30 51 30 51 2 37 2 37 39 52 39 52 27 50 27 50 27 51 27 51 26 49 26 49 38 53 38 53 38 54 38 54 13 39 13 39 36 54 36 54</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="150">38.5355 -88.9664 155.7253 94.9761 -84.1262 -154.7677 26.13 -15.9629 164.9349 -91.5677 35.2003 150.838 61.3711 -119.2617 -53.0844 126.2828 171.0117 -9.6212 -115.857 68.4233 29.1111 -146.6085 -5.3376 177.6109 -149.9611 32.9874 -178.2312 1.3988 -0.1424 179.4876 -23.3276 161.5769 -157.1311 27.7734 2.9663 -175.5862 -175.8314 5.6161 -175.7638 -0.1494 3.0394 178.6538 159.7463 -19.6862 -19.0699 161.4976 174.5715 -5.0655 -6.8655 173.4975 -171.4236 10.637 10.0256 -167.9138 175.4253 -3.706 -0.4982 -179.6295 5.7395 -175.1849 -174.6217 4.4539 177.4174 -3.4737 -1.7129 177.3959 -161.978 17.4543 16.6023 -163.9655 -1.4397 178.4689 179.9849 -0.1064 -179.0423 0.6149 -0.466 179.1912 169.0713 -12.92 -10.8377 167.1711 0.5583 -179.2046 -179.532 0.7051 -175.6108 4.8551 1.3574 -178.1767 175.5669 -2.5986 -1.5828 -179.7483 0.5873 -179.7098 -179.0661 0.6368 -0.4386 179.764 179.3212 -0.4762 -112.9209 66.0377 68.7344 -112.307 -178.2578 2.0392 0.1202 -179.5828 177.9996 -3.3065 -0.3442 178.3497 -2.4744 178.1858 178.5743 -0.7655 -178.8948 1.3296 0.1114 -179.6641 -0.632 179.0718 178.9109 -1.3853 1.0745 -177.6247 179.2532 0.554 -0.136 179.6604 -179.8376 -0.0412 -178.6553 2.3865 0.7238 -178.2345 0.5763 179.7024 -179.6504 -0.5243 -175.1452 -0.0243 3.8142 178.9351 174.525 -4.6031 -0.6178 -179.746</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="150">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">323</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">348</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">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 39340 NPrTT= 202169 LenC2= 27518 LenP2D= 80218.</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= 444 RedAO= T EigKep= 1.32D-04 NBF= 444</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444</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 27 out of a maximum of 323</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"
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                        <array dataType="xsd:double" dictRef="cc:newval" size="313">3.51503 3.05043 3.07534 3.54352 3.49543 3.06456 3.05621 3.59576 2.45631 2.44786 1.89365 1.89263 2.61604 2.67884 1.98904 2.57692 1.93974 1.96073 2.62481 1.92018 1.91976 2.72670 2.73137 2.78617 2.73803 2.78762 2.70372 2.72167 2.61312 2.79250 2.69003 2.68236 2.80295 2.68064 2.06772 2.68835 2.68599 2.65806 2.06721 2.65907 2.06723 2.81765 2.68674 2.68699 2.67798 2.70021 2.65829 2.06785 2.65666 2.07039 2.68487 2.06955 2.06963 2.07049 2.06467 2.64899 2.65080 2.06989 2.68798 2.07070 2.69417 2.07148 1.89835 1.88371 1.66708 2.09102 1.93016 1.94431 1.88599 1.90797 1.68840 2.04964 2.00762 1.88822 1.87845 1.86319 2.25295 1.94514 2.08209 2.09933 2.01091 2.16694 2.11189 2.10891 2.06227 2.10484 2.09738 2.08073 2.11161 2.10494 2.06658 2.10594 2.11437 2.06226 2.13172 2.14058 2.01051 2.10833 1.99318 2.18124 2.10419 2.08814 2.09083 2.12157 2.08207 2.07951 2.10922 2.08922 2.08473 2.13409 2.07904 2.07003 2.09457 2.10215 2.08487 2.15667 2.05359 2.07062 2.09671 2.06248 2.12399 2.09742 2.06109 2.12468 2.07865 2.14529 2.05690 2.23227 2.07055 1.98027 2.09474 2.10649 2.08109 2.11026 2.08234 2.09058 2.09575 2.09448 2.09296 2.09642 2.09401 2.09275 2.12388 2.08317 2.07601 2.10947 2.09493 2.07878 2.14978 1.94243 2.19015 2.15401 2.05123 2.07753 2.07989 2.08658 2.11621 2.10759 2.12135 2.05424 2.10770 2.08667 2.08880 1.20149 -1.09242 -3.09286 1.56093 -1.55067 -2.75997 0.41161 -0.38890 2.78268 -0.62697 1.62262 -2.70596 0.97169 -2.12813 -1.01026 2.17311 2.94253 -0.15729 -2.92680 0.25311 0.12960 -2.97367 0.57982 -2.63584 -2.47083 0.59669 -3.01244 0.09831 0.01638 3.12713 0.00050 -3.13626 3.12567 -0.01109 0.00960 -3.12018 -3.10865 0.04476 3.13430 -0.04450 -0.03042 3.07397 3.07894 -0.05291 -0.03963 3.11170 -3.13925 0.03104 -0.00922 -3.12211 3.12181 -0.01358 -0.00827 3.13953 3.14141 0.06080 0.03721 -3.04340 0.02229 3.13050 3.13501 -0.03996 3.11603 -0.08595 0.00587 3.08708 -3.10176 0.03032 0.03398 -3.11712 0.00053 3.13781 -3.13521 0.00207 -3.13940 0.00205 -0.00361 3.13784 3.13833 -0.00928 0.00103 3.13662 0.00064 -3.14000 3.13799 -0.00266 3.09361 -0.00275 0.02677 -3.06960 -3.09117 0.05559 -0.01989 3.12687 0.00243 -3.13971 -3.13901 0.00204 -0.00184 3.14121 3.13877 -0.00137 -2.28976 0.83608 0.92690 -2.23045 -3.08951 0.06938 -0.01918 3.13971 3.09358 -0.05245 0.02617 -3.11986 0.03884 3.13263 -3.08767 0.00612 -3.14093 0.03196 -0.01289 -3.12318 -0.00728 3.11708 3.08974 -0.06908 -0.00689 3.13910 3.12952 -0.00768 0.00030 3.14044 -3.14075 -0.00061 3.10501 -0.00309 0.00636 -3.10174 0.00726 -3.12881 3.11711 -0.01896 3.13389 -0.01235 -0.04179 3.09515 -3.14028 -0.00422 0.00600 -3.14112</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">0.000037 0.000006 0.004185 0.000543</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.762801e-08</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 2 2 3 4 5 8 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 18 19 19 19 21 21 23 24 24 25 25 26 26 27 27 27 28 28 29 29 30 30 31 31 32 33 34 35 36 36 37 37 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">5 6 7 18 8 9 10 35 20 22 55 58 16 24 41 17 44 45 38 56 57 15 16 20 17 22 23 18 23 20 21 25 22 26 40 29 30 31 42 32 43 28 33 34 35 36 33 46 34 47 32 48 49 50 51 37 39 52 38 53 39 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.8601 1.6142 1.6274 1.8751 1.8498 1.6217 1.6173 1.9027 1.2998 1.2954 1.0021 1.0015 1.3843 1.4176 1.0526 1.3636 1.0265 1.0376 1.389 1.0161 1.0159 1.4429 1.4454 1.4744 1.4489 1.4751 1.4308 1.4403 1.3828 1.4777 1.4235 1.4194 1.4833 1.4185 1.0942 1.4226 1.4214 1.4066 1.0939 1.4071 1.0939 1.491 1.4218 1.4219 1.4171 1.4289 1.4067 1.0943 1.4058 1.0956 1.4208 1.0952 1.0952 1.0957 1.0926 1.4018 1.4027 1.0953 1.4224 1.0958 1.4257 1.0962</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="101">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">5 5 5 6 6 7 8 8 8 9 9 10 1 2 16 16 24 17 17 44 38 38 56 15 15 16 14 14 17 11 11 14 12 12 15 1 1 17 20 20 21 3 3 14 19 19 22 4 4 15 16 16 18 11 11 29 19 19 31 21 21 32 28 28 33 27 27 35 24 24 33 24 24 34 25 25 32 26 26 31 27 27 29 27 27 30 2 2 28 28 28 39 35 35 38 13 13 37 36 36 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 1 1 1 1 2 2 2 2 2 2 5 8 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 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 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">6 7 18 7 18 18 9 10 35 10 35 35 55 58 24 41 41 44 45 45 56 57 57 16 20 20 17 22 22 14 23 23 15 18 18 17 23 23 21 25 25 14 19 19 22 26 26 15 21 21 18 40 40 29 30 30 31 42 42 32 43 43 33 34 34 35 36 36 33 46 46 34 47 47 32 48 48 31 49 49 29 50 50 30 51 51 28 37 37 39 52 52 38 53 53 37 39 39 38 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="101">108.7725 107.9245 95.5183 119.8066 110.5867 111.4022 108.0606 109.3158 96.7423 117.4358 115.0248 108.188 107.6281 106.749 129.0871 111.4479 119.2917 120.283 115.2148 124.1574 121.0032 120.8317 118.1592 120.5998 120.1702 119.2168 120.985 120.6052 118.4065 120.6602 121.146 118.1589 122.1382 122.646 115.1944 120.7959 114.2029 124.9765 120.5623 119.6412 119.7957 121.5566 119.2942 119.1469 120.849 119.7042 119.4463 122.2745 119.1206 118.6039 120.0094 120.4462 119.4533 123.5704 117.6608 118.6366 120.1327 118.1722 121.6951 120.173 118.0923 121.7346 119.0954 122.9194 117.851 127.901 118.632 113.4615 120.0203 120.693 119.2367 120.9098 119.3095 119.7801 120.0778 120.0047 119.9175 120.1161 119.9779 119.9059 121.6898 119.3561 118.9468 120.8638 120.0316 119.1041 123.173 111.2944 125.485 123.4157 117.5268 119.0338 119.17 119.5509 121.2505 120.7567 121.5437 117.699 120.7627 119.558 119.6785</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="149">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="149">6 7 18 5 5 6 6 7 7 9 10 35 8 8 9 9 10 10 24 24 41 41 16 16 41 41 44 44 45 45 56 56 57 57 16 16 20 20 15 15 20 20 15 15 16 16 14 14 22 22 14 14 17 17 11 11 14 14 12 12 15 15 1 1 17 17 21 21 25 25 20 20 25 25 20 20 21 21 19 19 26 26 19 19 22 22 11 11 30 30 11 11 29 29 19 19 42 42 21 21 43 43 33 33 34 34 28 28 34 34 28 28 33 33 27 27 36 36 27 27 35 35 24 24 46 46 24 24 47 47 25 25 48 48 2 2 28 28 28 28 52 52 35 35 53 53 13 13 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="149">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="149">5 5 5 18 18 18 18 18 18 8 8 8 35 35 35 35 35 35 16 16 16 16 24 24 24 24 17 17 17 17 38 38 38 38 15 15 15 15 16 16 16 16 20 20 20 20 17 17 17 17 22 22 22 22 23 23 23 23 18 18 18 18 23 23 23 23 20 20 20 20 21 21 21 21 25 25 25 25 22 22 22 22 26 26 26 26 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 28 28 28 28 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 33 33 33 33 34 34 34 34 32 32 32 32 37 37 37 37 39 39 39 39 38 38 38 38 39 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="149">55 55 55 17 23 17 23 17 23 58 58 58 28 37 28 37 28 37 14 23 14 23 29 30 29 30 15 18 15 18 37 39 37 39 17 22 17 22 11 23 11 23 3 19 3 19 12 18 12 18 4 21 4 21 18 40 18 40 1 23 1 23 16 40 16 40 3 14 3 14 22 26 22 26 31 42 31 42 4 15 4 15 32 43 32 43 33 46 33 46 34 47 34 47 32 48 32 48 31 49 31 49 35 36 35 36 29 50 29 50 30 51 30 51 2 37 2 37 39 52 39 52 27 50 27 50 27 51 27 51 26 49 26 49 38 53 38 53 38 54 38 54 13 39 13 39 36 54 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="149">68.8543 -62.5774 -177.1952 89.386 -88.894 -158.1779 23.5421 -22.3274 159.3926 -35.9385 92.9522 -155.0547 55.6711 -121.9407 -57.8892 124.4989 168.5905 -9.0213 -167.6781 14.5082 7.4256 -170.3881 33.2066 -151.0366 -141.5672 34.1896 -172.5911 5.6446 0.9423 179.178 0.0084 -179.7081 179.1091 -0.6075 0.5515 -178.7746 -178.1154 2.5584 179.5836 -2.5387 -1.7368 176.1409 176.4036 -3.0339 -2.2818 178.2808 -179.8774 1.7643 -0.5368 -178.895 178.877 -0.7672 -0.4662 179.8896 179.9892 3.4777 2.1223 -174.3892 1.2925 179.3778 179.6415 -2.2732 178.5289 -4.9249 0.3321 176.8783 -177.7079 1.7424 1.9567 -178.5929 0.0297 179.7814 -179.6345 0.1172 -179.874 0.1175 -0.2067 179.7848 179.8053 -0.539 0.053 179.7087 0.0385 -179.9075 179.7937 -0.1523 177.251 -0.1555 1.533 -175.8735 -177.1108 3.1828 -1.1387 179.155 0.1402 -179.8913 -179.851 0.1175 -0.1058 179.9774 179.8383 -0.0786 -131.1931 47.8962 53.1103 -127.8004 -177.0143 3.9756 -1.0997 179.8903 177.2473 -3.0053 1.5002 -178.7524 2.2128 179.4799 -176.9158 0.3513 -179.9563 1.8363 -0.7397 -178.9471 -0.4166 178.5974 177.0277 -3.9583 -0.3954 179.8549 179.3095 -0.4402 0.0164 179.9333 -179.9521 -0.0352 177.9081 -0.1708 0.3631 -177.7158 0.4178 -179.268 178.5996 -1.0862 179.5665 -0.7063 -2.3883 177.3389 -179.9332 -0.2478 0.3419</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="149">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.92514"
                                 y3="-4.3350"
                                 z3="-0.491078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="5.725966"
                                 y3="-0.522635"
                                 z3="1.475591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.513777"
                                 y3="1.939617"
                                 z3="1.856325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.073252"
                                 y3="-0.770431"
                                 z3="-0.967666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.132659"
                                 y3="-4.05224"
                                 z3="-1.950725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.906194"
                                 y3="-4.883398"
                                 z3="0.359623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.09232"
                                 y3="-5.121014"
                                 z3="-0.834679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.764185"
                                 y3="-1.783119"
                                 z3="0.906552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="5.057624"
                                 y3="0.051318"
                                 z3="2.611314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="7.017566"
                                 y3="-1.144498"
                                 z3="1.66104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-0.635031"
                                 y3="0.038469"
                                 z3="1.686312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-4.624432"
                                 y3="-2.943202"
                                 z3="-0.929482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="8.322326"
                                 y3="1.925856"
                                 z3="-2.175086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.884595"
                                 y3="-0.042992"
                                 z3="0.590213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.873216"
                                 y3="-0.783057"
                                 z3="-0.08349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.651312"
                                 y3="-0.626068"
                                 z3="0.92588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.645545"
                                 y3="-2.175143"
                                 z3="-0.37814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.36319"
                                 y3="-2.7406"
                                 z3="-0.070266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.254606"
                                 y3="2.092605"
                                 z3="0.268551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.157262"
                                 y3="1.388965"
                                 z3="0.983976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.213631"
                                 y3="1.353725"
                                 z3="-0.443492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.126831"
                                 y3="-0.136998"
                                 z3="-0.51827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.406995"
                                 y3="-1.977814"
                                 z3="0.581777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.630363"
                                 y3="0.336921"
                                 z3="1.107576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.345328"
                                 y3="3.486959"
                                 z3="0.331689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.263204"
                                 y3="2.014596"
                                 z3="-1.089075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.223066"
                                 y3="0.852063"
                                 z3="0.159638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.569884"
                                 y3="1.137382"
                                 z3="-0.376189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.004597"
                                 y3="-0.086783"
                                 z3="-0.182437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.554866"
                                 y3="1.040843"
                                 z3="1.91475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-5.392054"
                                 y3="4.14584"
                                 z3="-0.326843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-6.34749"
                                 y3="3.412496"
                                 z3="-1.032884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="2.296365"
                                 y3="0.168069"
                                 z3="-0.641339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="2.83983"
                                 y3="1.282486"
                                 z3="1.443617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="5.73385"
                                 y3="0.552222"
                                 z3="0.127924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="4.675281"
                                 y3="2.031672"
                                 z3="-1.467062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="6.982935"
                                 y3="0.829134"
                                 z3="-0.44196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="7.079298"
                                 y3="1.717793"
                                 z3="-1.526163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="5.904701"
                                 y3="2.32711"
                                 z3="-2.034228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.432285"
                                 y3="-2.416415"
                                 z3="0.861627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.993695"
                                 y3="0.740591"
                                 z3="2.356587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.600409"
                                 y3="4.051541"
                                 z3="0.900171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.014053"
                                 y3="1.430488"
                                 z3="-1.631067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.505994"
                                 y3="-3.948244"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.549255"
                                 y3="-2.5465"
                                 z3="-1.145807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.30218"
                                 y3="-0.602803"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.276026"
                                 y3="1.368825"
                                 z3="2.914826">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.459862"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.165646"
                                 y3="3.9252"
                                 z3="-1.541022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="2.589467"
                                 y3="-0.174298"
                                 z3="-1.635203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.56358"
                                 y3="1.793288"
                                 z3="2.087356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.768084"
                                 y3="2.494888"
                                 z3="-1.859737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="7.88395"
                                 y3="0.339871"
                                 z3="-0.05378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="5.968711"
                                 y3="3.014262"
                                 z3="-2.877173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.481677"
                                 y3="-4.715516"
                                 z3="-2.225476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="9.146776"
                                 y3="1.719549"
                                 z3="-1.626859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="8.416958"
                                 y3="2.796799"
                                 z3="-2.678265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="4.957202"
                                 y3="-2.659147"
                                 z3="1.27398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a55" order="S"/>
                           <bond atomRefs2="a8 a58" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a44" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a56" order="S"/>
                           <bond atomRefs2="a13 a57" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a34" order="S"/>
                           <bond atomRefs2="a27 a33" order="S"/>
                           <bond atomRefs2="a28 a36" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                           <bond atomRefs2="a32 a49" order="S"/>
                           <bond atomRefs2="a33 a50" order="S"/>
                           <bond atomRefs2="a34 a51" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a52" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a37 a53" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a39 a54" order="S"/>
                        </bondArray>
                        <formula concise="C26H19N3O8S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">546.4234999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H19N3O8S2/c27-14-7-10-16(20(11-14)38(32,33)34)13-5-8-15(9-6-13)29-19-12-21(39(35,36)37)24(28)23-22(19)25(30)17-3-1-2-4-18(17)26(23)31/h1-12,29,32,35H,27-28H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,25,26,33,34,39,29,30,36,37,23,27,38,24,28,19,21,16,35,18,14,15,17,20,22,13,12,11,3,4,8,9,10,5,6,7,2,1/E:(5,6)(8,9)(33,34)(36,37)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,30.1,31.1,33.1,34.1,36.1,37.1/rA:58SSO1O1OO1O1OO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s2;s2;s2;;;;;s14;s11s14;s12s15;s1s17;;s3s14s19;s19;s4s15s21;s16s18;s11;s19;s21;;s27;s24;s24;s25;s26s31;s27s29;s27s30;s2s28;s28;s35;s13s37;s36s38;s23;s11;s25;s26;s12;s12;s29;s30;s31;s32;s33;s34;s36;s37;s39;s5;s13;s13;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1286972 0.0415674 0.0349338</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="141">-18.77820 -18.77669 -18.76981 -18.75899 -18.75694 -14.03003 -14.02554 -14.02481 -10.00946 -10.00440 -10.00410 -9.97374 -9.97301 -9.96675 -9.95508 -9.95293 -9.95226 -9.94989 -9.94451 -9.93636 -9.93602 -9.93564 -9.93134 -9.92995 -9.92951 -9.92800 -9.92637 -9.92634 -9.92534 -9.90937 -9.90545 -9.90236 -9.90189 -9.90011 -7.96731 -7.94759 -5.98684 -5.98454 -5.98283 -5.96692 -5.96505 -5.96305 -1.13432 -1.11533 -1.00556 -1.00219 -0.99660 -0.98049 -0.96778 -0.95361 -0.88639 -0.87531 -0.86679 -0.82060 -0.81752 -0.81063 -0.78235 -0.77424 -0.74278 -0.73079 -0.71533 -0.71049 -0.70037 -0.68251 -0.67780 -0.66623 -0.64487 -0.63152 -0.61242 -0.60030 -0.58824 -0.58024 -0.57738 -0.56680 -0.55412 -0.54020 -0.53922 -0.53039 -0.52492 -0.50391 -0.49872 -0.49121 -0.48834 -0.48179 -0.47739 -0.47250 -0.45900 -0.45274 -0.44990 -0.44774 -0.43872 -0.43121 -0.42725 -0.42587 -0.41953 -0.41051 -0.40990 -0.40671 -0.40321 -0.39902 -0.39697 -0.39368 -0.38900 -0.38638 -0.38177 -0.38117 -0.37700 -0.37615 -0.37341 -0.36969 -0.36477 -0.35003 -0.34408 -0.34161 -0.33992 -0.32698 -0.32638 -0.32021 -0.31513 -0.30860 -0.30724 -0.30462 -0.30154 -0.29651 -0.28882 -0.28767 -0.27831 -0.27444 -0.27343 -0.26628 -0.26531 -0.25701 -0.25395 -0.25295 -0.24968 -0.23653 -0.22680 -0.22396 -0.21797 -0.20078 -0.17716</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="298">-0.14151 -0.09580 -0.08347 -0.08098 -0.05593 -0.04986 -0.03546 -0.03428 -0.02327 -0.01669 -0.01023 -0.00205 0.02247 0.02694 0.04371 0.04391 0.06071 0.06892 0.07060 0.07394 0.07587 0.08032 0.08789 0.08936 0.09211 0.09965 0.10682 0.11007 0.11420 0.11571 0.11864 0.11921 0.12432 0.13294 0.13587 0.13929 0.14211 0.14721 0.14832 0.15598 0.16455 0.16961 0.17512 0.17923 0.18223 0.18629 0.19146 0.19440 0.19919 0.20091 0.21054 0.21613 0.22035 0.22431 0.22719 0.23087 0.23828 0.24107 0.24717 0.25617 0.25873 0.26149 0.26566 0.27140 0.27600 0.27752 0.27868 0.28430 0.28952 0.29607 0.29780 0.30181 0.30548 0.30874 0.31254 0.32083 0.32217 0.32690 0.32955 0.33502 0.33567 0.33817 0.34160 0.34320 0.35054 0.35199 0.35569 0.35643 0.35858 0.36160 0.36809 0.36977 0.37137 0.37240 0.37508 0.38036 0.38115 0.38572 0.38912 0.39816 0.39973 0.40096 0.40261 0.40534 0.40671 0.41073 0.41728 0.41988 0.42184 0.42727 0.43477 0.43635 0.43968 0.44297 0.44534 0.45388 0.45507 0.45939 0.46065 0.47202 0.47357 0.48324 0.49048 0.49537 0.49752 0.50480 0.50930 0.51671 0.52232 0.52775 0.53234 0.53799 0.54164 0.54639 0.55684 0.56375 0.56459 0.57015 0.57603 0.57741 0.58246 0.58741 0.59185 0.59797 0.59924 0.61381 0.61500 0.61903 0.62513 0.62729 0.62917 0.63260 0.63352 0.64174 0.64803 0.65345 0.65959 0.66531 0.67116 0.68186 0.68640 0.69196 0.70269 0.70547 0.71903 0.72684 0.73210 0.73445 0.73954 0.74884 0.75138 0.75846 0.76694 0.78148 0.78607 0.78978 0.79842 0.80345 0.81906 0.82969 0.83950 0.84284 0.84479 0.85709 0.86207 0.86333 0.86679 0.87657 0.88742 0.89557 0.90457 0.91255 0.91277 0.91662 0.92220 0.93139 0.94972 0.95248 0.96285 0.96615 0.96983 0.97930 0.98270 0.99426 0.99609 1.00360 1.01116 1.02213 1.03330 1.03680 1.04047 1.05014 1.06067 1.06519 1.07607 1.08871 1.09134 1.10788 1.11253 1.11988 1.13547 1.15000 1.15324 1.16592 1.17602 1.18504 1.20356 1.20815 1.21270 1.24235 1.24379 1.25802 1.28474 1.29659 1.30003 1.36013 1.38113 1.40453 1.42025 1.42773 1.44732 1.46443 1.46922 1.50235 1.52136 1.56856 1.58970 1.66080 1.68219 1.71825 1.73539 4.98371 5.02527 5.06024 5.08632 5.16213 5.17915 7.35800 7.38749 22.23907 22.28617 22.41754 22.42810 22.49990 22.54142 22.56126 22.56445 22.57278 22.58091 22.58543 22.60592 22.62551 22.64625 22.65663 22.68588 22.69022 22.69707 22.70487 22.71125 22.72664 22.74327 22.78929 22.79194 22.80708 22.81137 31.47698 31.49033 31.55514 41.40660 41.41552 41.51405 41.52686 41.52947 41.53856 41.55193 41.56094 191.62150 191.65323</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="444">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.293219"
                                 y3="-2.309173"
                                 z3="-0.603493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.844134"
                                 y3="2.052762"
                                 z3="0.491695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.416087"
                                 y3="1.672809"
                                 z3="0.48998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.845199"
                                 y3="1.106982"
                                 z3="0.131543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.4798"
                                 y3="-0.278391"
                                 z3="-0.252222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.2974"
                                 y3="-1.401677"
                                 z3="-0.29217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.74217"
                                 y3="0.801733"
                                 z3="0.150213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.219538"
                                 y3="3.370419"
                                 z3="0.862738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.210999"
                                 y3="1.489943"
                                 z3="0.143937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.586857"
                                 y3="0.838883"
                                 z3="-0.191917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.054794"
                                 y3="0.879851"
                                 z3="-0.450099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.344915"
                                 y3="0.132427"
                                 z3="-0.950955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.576958"
                                 y3="1.510151"
                                 z3="1.056609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-6.576021"
                                 y3="3.742415"
                                 z3="0.870544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-7.575179"
                                 y3="2.798973"
                                 z3="0.509733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="2.742713"
                                 y3="0.153028"
                                 z3="-1.107592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="2.972343"
                                 y3="1.532051"
                                 z3="0.886815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="6.106252"
                                 y3="0.589492"
                                 z3="0.454559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="5.510437"
                                 y3="1.231981"
                                 z3="-1.75782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="7.474565"
                                 y3="0.634635"
                                 z3="0.15339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="7.884087"
                                 y3="1.005556"
                                 z3="-1.157325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="6.866241"
                                 y3="1.300618"
                                 z3="-2.11102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.257851"
                                 y3="-1.739535"
                                 z3="-0.24275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.079437"
                                 y3="1.768295"
                                 z3="0.72028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.428889"
                                 y3="4.074524"
                                 z3="1.138006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.95834"
                                 y3="0.741742"
                                 z3="-0.135986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.374004"
                                 y3="-3.919461"
                                 z3="-1.113644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.624667"
                                 y3="-2.603458"
                                 z3="-0.939992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.729781"
                                 y3="-0.366294"
                                 z3="-1.70613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.123091"
                                 y3="2.041177"
                                 z3="1.900623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.863173"
                                 y3="4.760128"
                                 z3="1.155456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-8.630608"
                                 y3="3.091322"
                                 z3="0.517841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.190067"
                                 y3="-0.3877"
                                 z3="-1.948994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.585793"
                                 y3="2.08796"
                                 z3="1.59982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.752526"
                                 y3="1.48695"
                                 z3="-2.506372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="8.206084"
                                 y3="0.353995"
                                 z3="0.919436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="7.145387"
                                 y3="1.589528"
                                 z3="-3.130935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-1.169105"
                                 y3="-4.51997"
                                 z3="-3.305093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="9.949941"
                                 y3="0.853445"
                                 z3="-0.8040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="9.524816"
                                 y3="1.321459"
                                 z3="-2.428522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="4.18633"
                                 y3="-1.637268"
                                 z3="2.624818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a55" order="S"/>
                           <bond atomRefs2="a8 a58" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a44" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a56" order="S"/>
                           <bond atomRefs2="a13 a57" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a34" order="S"/>
                           <bond atomRefs2="a27 a33" order="S"/>
                           <bond atomRefs2="a28 a36" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a48" order="S"/>
                           <bond atomRefs2="a32 a49" order="S"/>
                           <bond atomRefs2="a33 a50" order="S"/>
                           <bond atomRefs2="a34 a51" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a36 a39" order="S"/>
                           <bond atomRefs2="a36 a52" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a37 a53" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a39 a54" order="S"/>
                        </bondArray>
                        <formula concise="C26H19N3O8S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">546.4234999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H19N3O8S2/c27-14-7-10-16(20(11-14)38(32,33)34)13-5-8-15(9-6-13)29-19-12-21(39(35,36)37)24(28)23-22(19)25(30)17-3-1-2-4-18(17)26(23)31/h1-12,29,32,35H,27-28H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,25,26,33,34,39,29,30,36,37,23,27,38,24,28,19,21,16,35,18,14,15,17,20,22,13,12,11,3,4,8,9,10,5,6,7,2,1/E:(5,6)(8,9)(33,34)(36,37)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,30.1,31.1,33.1,34.1,36.1,37.1/rA:58SSO1O1OO1O1OO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s2;s2;s2;;;;;s14;s11s14;s12s15;s1s17;;s3s14s19;s19;s4s15s21;s16s18;s11;s19;s21;;s27;s24;s24;s25;s26s31;s27s29;s27s30;s2s28;s28;s35;s13s37;s36s38;s23;s11;s25;s26;s12;s12;s29;s30;s31;s32;s33;s34;s36;s37;s39;s5;s13;s13;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1387427 0.0358999 0.0313433</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= 414 414 414 414 414 MxSgAt= 58 MxSgA2= 58.</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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= 39340 NPrTT= 202169 LenC2= 26508 LenP2D= 77099.</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= 444 RedAO= T EigKep= 1.14D-04 NBF= 444</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444</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= 408 408 408 408 408 MxSgAt= 58 MxSgA2= 58.</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">-2560.33534158769</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2560.69368196029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.358340372602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2560.91943976435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.225757804058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2557.68012907989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.239310684461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.14571873888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.465589658991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2559.54741357575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.598305163133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.44542285082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.898009275071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.52182622763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076403376812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.53141812119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009591893565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.53548560918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004067487988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.53636365178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000878042599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.53650021378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000136562002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.53651058177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010367986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.53633585440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000174727368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.53638567192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049817524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.53637128536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014386563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.53638700265</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015717290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.53638774865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000745995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.53638778272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.53638778337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.53638778323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.53638778356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.53638778340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000156</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">-2561.53638778</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">2.555460758685e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.525813824462e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.519789510139e+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=      615402 IEndB=      615402 NGot=   939524096 MDV=   939122915</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939122915 LenY=   938925335</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">4.62012894e-01 2.39887687e+00 -2.10306591e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="58">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="58">16 16 8 8 8 8 8 8 8 8 7 7 7 6 6 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007311851 0.086688450 -0.052006813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043790930 -0.011732081 -0.097050099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045751151 0.040306862 0.061912333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.064090792 -0.042113433 -0.032668132</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010414191 0.038150732 -0.051358960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.135729874 -0.074548432 0.126399759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.146958575 -0.099844082 -0.035864101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047024445 -0.019112214 -0.039261083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.085284067 0.079820189 0.152809910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.174744374 -0.071768212 0.023811043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009738098 0.005875912 -0.011359784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018763193 -0.012104500 -0.010357868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010090787 0.003244021 0.013187134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002337632 0.019753057 0.004511369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004536041 -0.007211300 -0.001110322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018951666 -0.006608035 0.019819510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013627343 -0.006770462 -0.010511497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015306233 0.058651302 0.018066876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009521920 -0.005585827 0.003764017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040098212 -0.041620394 -0.057681103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004045281 -0.011738621 -0.000228651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051317875 0.037570583 0.026584259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015194110 0.005352467 0.000774095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007756899 -0.005620954 0.016175302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003780544 0.011555777 0.005273079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012021814 -0.000834223 -0.006880910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003314727 0.000079457 -0.001006762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016754727 0.003260247 0.000926006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004427934 -0.002825461 -0.002701574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002401651 -0.000813732 0.000922174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006519075 0.012048108 0.005590021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011765212 -0.002356525 -0.007957287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000333342 0.001134736 -0.006848635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005276896 0.007430060 0.007085550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008429399 0.035635722 -0.047672350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004495435 -0.001919162 0.001573459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010751184 -0.005504722 0.003821501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012406297 0.001757627 -0.014166234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008017814 0.001658708 -0.003691939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006112568 0.001214083 -0.001206485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000897153 -0.002693831 -0.006276229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000730112 -0.001061058 0.000556446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001034414 -0.001047243 0.000705486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009255472 0.005283818 0.004217264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005964865 0.009865164 0.004577595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003758419 -0.002266551 -0.002432617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002425792 0.000394036 0.004056825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000205288 0.002944898 -0.000184652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001984099 0.001481742 -0.001393293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001192254 -0.000799316 -0.002522078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002482469 0.000905295 -0.002151818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002164256 0.000043014 0.000686719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000644229 -0.000866349 0.000423007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001016575 0.002603796 -0.003677360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013634643 -0.017542896 -0.002321013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008604823 -0.007461405 0.003513682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000992246 0.006979847 -0.010486744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007897500 -0.017318689 0.011291969</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.174744374</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.035320119</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.72486342460</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.72486749420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004069597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.72486568315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001811052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.72486756937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001886224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.72486762401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.72486763482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.72486764322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.72486764334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.72486764353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.72486764350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-2561.72486764</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.551400688815e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.494460945302e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.366050066814e+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=      615402 IEndB=      615402 NGot=   939524096 MDV=   939122915</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939122915 LenY=   938925335</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="444">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444</array>
                     <array dataType="xsd:string" dictRef="x:label" size="444">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V 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="444">-88.339956 -88.320427 -18.818535 -18.803789 -18.803758 -18.803756 -18.783077 -18.782266 -18.769434 -18.764482 -14.044591 -14.035488 -14.026453 -10.003958 -10.002340 -10.000472 -9.991458 -9.990555 -9.984491 -9.975840 -9.966990 -9.959545 -9.952072 -9.950265 -9.947277 -9.938039 -9.937598 -9.935889 -9.934354 -9.932884 -9.931708 -9.929739 -9.929415 -9.925416 -9.924804 -9.922232 -9.921345 -9.918350 -9.916012 -7.930285 -7.910625 -5.949932 -5.948897 -5.947460 -5.930148 -5.929518 -5.927674 -1.022115 -1.003662 -0.960369 -0.955363 -0.934333 -0.920489 -0.920214 -0.897424 -0.895619 -0.876271 -0.871185 -0.814894 -0.810303 -0.802298 -0.784012 -0.762091 -0.730218 -0.724642 -0.712481 -0.705643 -0.700162 -0.691335 -0.677809 -0.666836 -0.647970 -0.632719 -0.613387 -0.597252 -0.589739 -0.584051 -0.570614 -0.561230 -0.553045 -0.538179 -0.530603 -0.517024 -0.512441 -0.502616 -0.500307 -0.496604 -0.492218 -0.480307 -0.476110 -0.470600 -0.467035 -0.452687 -0.447992 -0.443731 -0.434670 -0.434563 -0.426757 -0.424250 -0.416340 -0.413086 -0.411794 -0.408016 -0.405404 -0.402045 -0.396559 -0.391811 -0.388444 -0.385639 -0.381549 -0.378011 -0.376888 -0.374630 -0.371217 -0.368179 -0.364428 -0.351799 -0.346912 -0.336256 -0.334516 -0.329394 -0.327632 -0.318641 -0.318127 -0.307425 -0.302881 -0.294015 -0.287376 -0.285044 -0.279634 -0.277064 -0.275931 -0.268225 -0.265624 -0.263621 -0.261567 -0.254360 -0.250791 -0.246266 -0.245944 -0.238467 -0.237107 -0.228568 -0.221218 -0.202325 -0.183848 -0.150709 -0.134204 -0.120018 -0.097781 -0.089295 -0.083557 -0.066237 -0.061293 -0.053213 -0.052165 -0.043179 -0.030786 -0.022319 -0.010920 -0.004503 0.000800 0.003591 0.013752 0.035562 0.036090 0.051687 0.068820 0.075976 0.079206 0.082967 0.091097 0.094266 0.098628 0.102744 0.112128 0.114738 0.118878 0.122874 0.130787 0.132938 0.137376 0.141131 0.146174 0.148011 0.148980 0.154101 0.163409 0.165300 0.171404 0.174007 0.182968 0.187060 0.192188 0.194573 0.199720 0.200470 0.208665 0.211109 0.215634 0.219140 0.224454 0.233104 0.239137 0.247519 0.252986 0.254841 0.258499 0.260127 0.263529 0.265486 0.267779 0.269829 0.275188 0.283069 0.286081 0.288365 0.292826 0.297150 0.304088 0.305824 0.310045 0.318167 0.320409 0.322566 0.325954 0.329753 0.331881 0.335957 0.338789 0.342063 0.344382 0.347082 0.348285 0.350298 0.353701 0.354365 0.356570 0.362331 0.365471 0.371066 0.372049 0.373641 0.378887 0.384219 0.385439 0.388899 0.390265 0.394152 0.396149 0.398649 0.402610 0.406854 0.409295 0.416231 0.417892 0.421933 0.423546 0.425946 0.430307 0.436876 0.441316 0.447532 0.448863 0.451989 0.457344 0.461654 0.467995 0.474577 0.480138 0.484029 0.485787 0.497851 0.498854 0.508487 0.517076 0.519256 0.525113 0.532922 0.539303 0.542913 0.545688 0.552498 0.554721 0.557054 0.568698 0.575293 0.579345 0.584226 0.587676 0.592958 0.598294 0.604474 0.607767 0.610683 0.612087 0.617616 0.623612 0.625966 0.631725 0.634154 0.638186 0.650959 0.653719 0.660723 0.666105 0.670372 0.680402 0.693429 0.705256 0.710871 0.714709 0.728776 0.731709 0.741026 0.751608 0.761968 0.770310 0.772842 0.778634 0.780609 0.784497 0.793696 0.796442 0.805075 0.818084 0.819682 0.823771 0.831147 0.836780 0.840601 0.844205 0.863523 0.875041 0.878938 0.887233 0.894149 0.897298 0.908404 0.909556 0.919315 0.931617 0.936277 0.937755 0.947954 0.956960 0.969062 0.981235 0.984758 0.994773 1.000226 1.007579 1.021397 1.029024 1.032058 1.040496 1.045947 1.058639 1.061006 1.071925 1.082409 1.094418 1.104172 1.116303 1.127862 1.138185 1.145801 1.154508 1.174370 1.183659 1.189835 1.190423 1.214132 1.215024 1.233181 1.245760 1.254658 1.266577 1.285829 1.298416 1.321103 1.328333 1.340868 1.379281 1.392110 1.397680 1.418145 1.437850 1.451369 1.471106 1.476902 1.498046 1.541504 1.591305 1.620727 1.666226 1.738129 4.996538 5.023935 5.039941 5.064208 5.082244 5.102474 7.320988 7.330563 22.223372 22.266403 22.412323 22.425698 22.492289 22.522657 22.555627 22.557500 22.563569 22.568303 22.575961 22.584555 22.621192 22.638034 22.644449 22.672760 22.690574 22.692818 22.704420 22.712114 22.715782 22.729904 22.766982 22.774968 22.777411 22.786598 31.466149 31.492242 31.541744 41.342464 41.356072 41.399498 41.420335 41.435624 41.460487 41.531870 41.563441 191.557387 191.567138</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-20T21:30:34.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">S S O O O O O O O O N N N C C C 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</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               dictRef="cc:occupation"
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                        <matrix cols="444"
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                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="444">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="444">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|35  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|36  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|37  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|38  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|39  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="444">0.74108 1.22731 0.97852 1.00442 1.15693 0.57059 1.79674 1.79756 1.79527 0.20798 0.20877 0.21034 0.70844 0.70920 0.66250 0.29097 0.46082 0.49784 0.74108 1.22731 0.97846 1.00452 1.15789 0.57971 1.79606 1.79555 1.79786 0.20878 0.20971 0.20880 0.68981 0.67392 0.71241 0.34396 0.44255 0.47197 1.13249 0.85923 0.96330 0.89261 1.17789 1.17137 1.02790 0.33340 0.35934 0.38925 1.13249 0.85923 0.96453 0.89020 1.17733 1.17736 1.02073 0.34090 0.34749 0.38590 1.13266 0.85919 0.96573 0.95919 1.30640 1.09771 0.93139 0.55402 0.42026 0.33360 1.13289 0.85882 0.98683 1.01139 0.88890 1.23712 1.12775 0.31350 0.48790 0.43526 1.13286 0.85888 0.98108 1.01172 1.00610 1.06248 1.19509 0.36909 0.40982 0.48620 1.13265 0.85919 0.96552 0.96014 1.13669 1.08742 1.11514 0.42110 0.44078 0.42989 1.13287 0.85888 0.98133 1.01669 1.10354 1.03562 1.12016 0.42426 0.40440 0.43585 1.13287 0.85885 0.98398 1.01028 0.90083 1.16222 1.19778 0.31829 0.46800 0.47106 1.15911 0.83106 0.81882 0.77995 0.96314 1.04225 1.11595 0.10921 0.25199 0.41958 1.15910 0.83121 0.82270 0.78565 1.02110 1.00227 1.11548 0.24788 0.21384 0.46478 1.15902 0.83142 0.81128 0.75583 0.95103 1.20505 1.00211 0.19038 0.53340 0.25356 1.17425 0.81372 0.73842 0.54176 0.89943 0.89951 0.82752 -0.08732 -0.10291 0.21406 1.17424 0.81378 0.73853 0.51326 0.90589 0.88424 0.84098 -0.13383 -0.15321 0.22291 1.17433 0.81385 0.75866 0.35319 0.89561 0.88093 0.80770 -0.13375 -0.04798 0.18075 1.17438 0.81382 0.76312 0.36942 0.88158 0.90080 0.78707 -0.09533 -0.12722 0.13897 1.17436 0.81373 0.73670 0.68989 0.92501 0.78295 0.88085 0.10539 0.00962 0.26352 1.17433 0.81371 0.75180 0.48046 0.90486 0.91830 0.79415 -0.20101 -0.11825 0.18755 1.17451 0.81362 0.77848 0.38710 0.90066 0.87102 0.73045 0.09531 0.19684 0.18354 1.17433 0.81371 0.75187 0.48654 0.92982 0.89522 0.78871 -0.14990 -0.15957 0.18945 1.17451 0.81364 0.77832 0.38678 0.88546 0.88727 0.72877 0.21091 0.12236 0.17787 1.17431 0.81387 0.75237 0.58026 0.97178 0.89836 0.76327 0.21899 0.04333 0.21832 1.17437 0.81411 0.76181 0.34266 0.81905 0.85854 0.89947 -0.07933 0.08089 -0.10178 1.17438 0.81396 0.75560 0.56261 0.94593 0.91554 0.74859 0.11175 0.14304 0.21218 1.17438 0.81396 0.75558 0.56399 0.93254 0.92827 0.74917 0.13795 0.11601 0.20916 1.17433 0.81388 0.75088 0.45349 0.88829 0.83146 0.88650 -0.12521 0.03820 -0.05921 1.17430 0.81383 0.74890 0.44797 0.91011 0.81438 0.88877 -0.15329 0.16834 -0.25108 1.17433 0.81404 0.74875 0.55173 0.92868 0.82959 0.87162 0.10332 0.22259 0.14711 1.17435 0.81404 0.74861 0.57260 0.92232 0.82613 0.87557 0.11527 0.21078 0.18861 1.17442 0.81411 0.75686 0.54091 0.91696 0.92770 0.75542 -0.03019 0.14536 0.22613 1.17443 0.81411 0.75709 0.54180 0.94349 0.90343 0.75214 0.13402 -0.00572 0.21311 1.17439 0.81395 0.75114 0.57848 0.91933 0.81114 0.88070 0.07507 0.19309 0.20130 1.17440 0.81394 0.75506 0.56289 0.92804 0.80853 0.87356 0.09705 0.20402 0.14351 1.17447 0.81368 0.74386 0.69368 0.94575 0.85180 0.75799 0.06946 0.22037 -0.00383 1.17440 0.81397 0.75495 0.55961 0.93572 0.76927 0.90126 0.10920 0.22776 0.10935 1.17427 0.81404 0.74235 0.58145 0.91950 0.81491 0.91345 0.19932 0.23018 0.08539 1.17443 0.81408 0.76828 0.31712 0.84431 0.79203 0.92429 -0.08348 0.14160 -0.23587 1.17432 0.81411 0.74637 0.54709 0.91126 0.80625 0.91379 0.13989 0.24522 0.14335 0.50336 0.16473 0.45347 0.16354 0.51012 0.19626 0.50977 0.19544 0.47390 0.16684 0.45676 0.15099 0.51560 0.21373 0.51321 0.23252 0.51498 0.24525 0.51496 0.24515 0.51537 0.23443 0.51015 0.20362 0.51407 0.22884 0.50340 0.19662 0.51369 0.25687 0.47276 0.14169 0.49259 0.18378 0.49366 0.18926 0.47346 0.14237</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="58">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="58">S S O O O O O O O O N N N C C C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="58">0.974735 0.959661 -0.306772 -0.296159 -0.560160 -0.480361 -0.513304 -0.548522 -0.513600 -0.504170 -0.491072 -0.664015 -0.693086 0.081550 0.193228 0.316706 0.393379 -0.382028 0.294100 -0.131527 0.279826 -0.165901 -0.434869 0.430210 -0.383587 -0.381006 0.347383 0.437764 -0.391747 -0.448270 -0.227688 -0.227890 -0.398585 -0.360989 -0.267214 -0.355488 -0.474875 0.543200 -0.441658 0.331913 0.382992 0.293613 0.294787 0.359268 0.392255 0.270674 0.254275 0.239768 0.239884 0.250199 0.286229 0.257090 0.299981 0.229442 0.385549 0.323633 0.317082 0.384170</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">9.84336937e-01 1.40439522e+00 -2.35336432e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.5019 3.5696 -5.9817</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.4015</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-181.7614 -247.1303 -238.6023</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7035 -45.8409 3.7243</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">40.7366 -24.6323 -16.1043 -0.7035 -45.8409 3.7243</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">360.1010 138.5424 -99.5322 -112.5725 287.1924 -312.8114 -42.4943 -24.1630 -43.2006 -62.6941</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-25187.8549 -7034.6032 -2659.6210 -175.0441 -3551.0214 -885.3523 -359.2990 -1034.6374 -722.0797 -6510.5671 -6273.1231 -1333.4559 -398.3019 -253.3385 -46.1029</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2561.7248676</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.797E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.084E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">30.2866742,-18.3135443,-11.9731299,-0.5230594,-34.0815725,2.768944</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C26H19N3O8S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9843369 1.4043952 -2.3533643</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.66388381"
                        y3="-4.01882347"
                        z3="-1.04744988">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000030397 -0.000021813 0.000030653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000027371 -0.000061775 0.000003065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000008514 0.000011611 -0.000002451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000930 -0.000004814 -0.000007461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000008726 0.000011565 -0.000011487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000031186 0.000002234 -0.000014001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000003503 0.000001985 -0.000002506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000020566 0.000028755 0.000006880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000024593 0.000018191 0.000021848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000025209 0.000012564 -0.000009498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000010398 0.000030950 0.000009164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004048 0.000002843 -0.000003972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003118 0.000013312 0.000003212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000664 0.000006835 -0.000005722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003342 -0.000008233 0.000002327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000005175 -0.000012244 -0.000015647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000016387 -0.000005868 0.000007579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000027221 0.000012181 -0.000001522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000013234 0.000017851 -0.000000860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000018562 -0.000017746 0.000014570</array>
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               <formula convention="iupac:inchi"
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
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                        z3="2.24199"/>
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                        y3="-1.45468"
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                        x3="4.92896"
                        y3="1.01714"
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                        y3="-0.5032"
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                        z3="-1.48908"/>
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                        z3="-0.8040"/>
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                        z3="-2.42852"/>
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                        id="a58"
                        x3="4.18633"
                        y3="-1.63727"
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               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a55" order="S"/>
                  <bond atomRefs2="a8 a58" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a56" order="S"/>
                  <bond atomRefs2="a13 a57" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a28 a36" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a33 a50" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a53" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a54" order="S"/>
               </bondArray>
               <formula concise="C26H19N3O8S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">546.4234999999998</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/C26H19N3O8S2/c27-14-7-10-16(20(11-14)38(32,33)34)13-5-8-15(9-6-13)29-19-12-21(39(35,36)37)24(28)23-22(19)25(30)17-3-1-2-4-18(17)26(23)31/h1-12,29,32,35H,27-28H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,25,26,33,34,39,29,30,36,37,23,27,38,24,28,19,21,16,35,18,14,15,17,20,22,13,12,11,3,4,8,9,10,5,6,7,2,1/E:(5,6)(8,9)(33,34)(36,37)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,30.1,31.1,33.1,34.1,36.1,37.1/rA:58SSO1O1OO1O1OO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s2;s2;s2;;;;;s14;s11s14;s12s15;s1s17;;s3s14s19;s19;s4s15s21;s16s18;s11;s19;s21;;s27;s24;s24;s25;s26s31;s27s29;s27s30;s2s28;s28;s35;s13s37;s36s38;s23;s11;s25;s26;s12;s12;s29;s30;s31;s32;s33;s34;s36;s37;s39;s5;s13;s13;s8;/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-20615.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=000277277-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">000277277</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">32 32 16 16 16 16 16 16 16 16 14 14 14 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="58">0 0 0 0 0 0 0 0 0 0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="58">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">0.000201 0.000046 0.102809 0.022735</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">-2.816486e-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">4465.4338103484</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">444</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">1036</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">444</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">146</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">146</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">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">58</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">C26H19N3O8S2</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="2.113946"
                                 y3="3.91836"
                                 z3="0.198091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-5.658196"
                                 y3="-0.507016"
                                 z3="1.906386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.618408"
                                 y3="-2.950763"
                                 z3="0.076187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.718028"
                                 y3="0.755897"
                                 z3="-0.081606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.984204"
                                 y3="4.140351"
                                 z3="-1.64411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.638804"
                                 y3="4.043539"
                                 z3="0.841586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.314619"
                                 y3="4.87692"
                                 z3="0.734754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.528713"
                                 y3="0.956202"
                                 z3="1.977483">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.859568"
                                 y3="-1.787874"
                                 z3="2.499145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-7.071229"
                                 y3="-0.126026"
                                 z3="2.594775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="0.8466"
                                 y3="-1.111327"
                                 z3="0.030071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="5.039784"
                                 y3="2.708694"
                                 z3="0.04032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-8.953792"
                                 y3="-0.223922"
                                 z3="-2.069315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.254604"
                                 y3="-0.614227"
                                 z3="0.005061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.325277"
                                 y3="0.353067"
                                 z3="0.002839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.874934"
                                 y3="-0.184555"
                                 z3="0.036555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.046587"
                                 y3="1.774313"
                                 z3="0.043955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.651694"
                                 y3="2.123453"
                                 z3="0.125994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.968856"
                                 y3="-2.494655"
                                 z3="-0.066168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.559276"
                                 y3="-2.056774"
                                 z3="0.004747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="6.023131"
                                 y3="-1.538651"
                                 z3="-0.096179">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.732732"
                                 y3="-0.084643"
                                 z3="-0.056439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.606376"
                                 y3="1.218238"
                                 z3="0.12111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.540391"
                                 y3="-0.905937"
                                 z3="-0.178612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.272612"
                                 y3="-3.880865"
                                 z3="-0.097399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.369987"
                                 y3="-1.979305"
                                 z3="-0.15963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.366533"
                                 y3="-0.68911"
                                 z3="-0.598834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.822246"
                                 y3="-0.573608"
                                 z3="-0.900055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.066189"
                                 y3="0.092548"
                                 z3="-1.044873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.442646"
                                 y3="-1.807695"
                                 z3="0.448323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.610824"
                                 y3="-4.309209"
                                 z3="-0.162201">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="7.663127"
                                 y3="-3.355135"
                                 z3="-0.193599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-2.455473"
                                 y3="0.193426"
                                 z3="-1.241123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-2.829001"
                                 y3="-1.704252"
                                 z3="0.239211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-5.899176"
                                 y3="-0.511698"
                                 z3="0.019003">
                              <property dictRef="g:atomicType">
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                           </atom>
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                                 id="a36"
                                 x3="-5.234669"
                                 y3="-0.494498"
                                 z3="-2.265847">
                              <property dictRef="g:atomicType">
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                                 id="a37"
                                 x3="-7.253745"
                                 y3="-0.392588"
                                 z3="-0.32155">
                              <property dictRef="g:atomicType">
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                                 id="a38"
                                 x3="-7.620781"
                                 y3="-0.332922"
                                 z3="-1.694499">
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                           </atom>
                           <atom elementType="C"
                                 id="a39"
                                 x3="-6.575459"
                                 y3="-0.382893"
                                 z3="-2.662699">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.580608"
                                 y3="1.580244"
                                 z3="0.239446">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.212857"
                                 y3="-2.093315"
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                           </atom>
                           <atom elementType="H"
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                                 x3="4.44212"
                                 y3="-4.592321"
                                 z3="-0.069566">
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                              <property dictRef="g:atomicType">
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                                 x3="4.817897"
                                 y3="3.700518"
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                           <atom elementType="H"
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                                 x3="-2.842837"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-3.495545"
                                 y3="-2.414594"
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.45609"
                                 y3="-0.553833"
                                 z3="-3.034002">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a53"
                                 x3="-8.005676"
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                                 id="a55"
                                 x3="1.739363"
                                 y3="5.096356"
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                           </atom>
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                                 id="a56"
                                 x3="-9.691967"
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                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-9.216223"
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                                 id="a58"
                                 x3="-3.984812"
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                                 z3="2.813015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
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                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a55" order="S"/>
                           <bond atomRefs2="a8 a58" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a41" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a45" order="S"/>
                           <bond atomRefs2="a12 a44" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a56" order="S"/>
                           <bond atomRefs2="a13 a57" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a23" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a29" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                           <bond atomRefs2="a25 a31" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a34" order="S"/>
                           <bond atomRefs2="a27 a33" order="S"/>
                           <bond atomRefs2="a28 a36" order="S"/>
                           <bond atomRefs2="a28 a35" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a30 a47" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
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                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a39 a54" order="S"/>
                        </bondArray>
                        <formula concise="C26H19N3O8S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">546.4234999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C26H19N3O8S2/c27-14-7-10-16(20(11-14)38(32,33)34)13-5-8-15(9-6-13)29-19-12-21(39(35,36)37)24(28)23-22(19)25(30)17-3-1-2-4-18(17)26(23)31/h1-12,29,32,35H,27-28H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,25,26,33,34,39,29,30,36,37,23,27,38,24,28,19,21,16,35,18,14,15,17,20,22,13,12,11,3,4,8,9,10,5,6,7,2,1/E:(5,6)(8,9)(33,34)(36,37)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,30.1,31.1,33.1,34.1,36.1,37.1/rA:58SSO1O1OO1O1OO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s2;s2;s2;;;;;s14;s11s14;s12s15;s1s17;;s3s14s19;s19;s4s15s21;s16s18;s11;s19;s21;;s27;s24;s24;s25;s26s31;s27s29;s27s30;s2s28;s28;s35;s13s37;s36s38;s23;s11;s25;s26;s12;s12;s29;s30;s31;s32;s33;s34;s36;s37;s39;s5;s13;s13;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1387427 0.0358999 0.0313433</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= 39340 NPrTT= 202169 LenC2= 26508 LenP2D= 77099.</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= 444 RedAO= T EigKep= 1.14D-04 NBF= 444</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 444 1.00D-06 EigRej= -1.00D+00 NBFU= 444</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= 408 408 408 408 408 MxSgAt= 58 MxSgA2= 58.</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">-2560.41110955580</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2560.48527411121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074164555414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2554.60172358783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">5.883550523377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2560.07269538636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-5.470971798524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2554.99923739453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">5.073457991832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.19741422870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.198176834178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2558.39392665553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.803487573172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.39782284181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.003896186274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2559.06707758055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.330745261252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.61261368194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.545536101382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.65064362089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038029938958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.71433061919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063686998300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.72163758708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007306967887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.72385274447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002215157385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.72476083076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000908086295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.72486080317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099972407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.72487155788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010754708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.72487845551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006897639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.72481627911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000062176409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.72484932925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033050140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.72455024259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000299086655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.72485633230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000306089707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.72488230861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025976317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.72488277647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000467853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.72488280412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.72488280569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.72488280599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.72488280633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2561.72488280608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000251</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">-2561.72488281</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">29</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.551400593876e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.494460887030e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.366049583270e+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=      616126 IEndB=      616126 NGot=   939524096 MDV=   939122191</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939122191 LenY=   938924611</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=    58.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     59 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=11111111</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= 939523068 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= 540000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 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 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 0 Test12= 4.35D-14 1.00D-09 XBig12= 7.28D+03 7.10D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 174 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 1 Test12= 4.35D-14 1.00D-09 XBig12= 2.51D+03 9.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 2 Test12= 4.35D-14 1.00D-09 XBig12= 6.70D+00 2.17D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">174 vectors produced by pass 3 Test12= 4.35D-14 1.00D-09 XBig12= 7.83D-03 5.21D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">161 vectors produced by pass 4 Test12= 4.35D-14 1.00D-09 XBig12= 2.75D-06 8.63D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 5 Test12= 4.35D-14 1.00D-09 XBig12= 4.22D-10 1.44D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 4.35D-14 1.00D-09 XBig12= 8.28D-14 2.63D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 4.35D-14 1.00D-09 XBig12= 4.51D-16 1.22D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.14D-13</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 903 with 177 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 526.10 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">879.712 -82.523 440.744 33.306 -11.905 257.847</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1990.516 -280.0781104 .036 33.474 -52.081 537.090</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT18835.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-20T22:49:26.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="146">-88.33996 -88.32041 -18.81854 -18.80380 -18.80377 -18.80374 -18.78308 -18.78226 -18.76942 -18.76448 -14.04459 -14.03549 -14.02645 -10.00396 -10.00234 -10.00048 -9.99146 -9.99056 -9.98450 -9.97584 -9.96699 -9.95955 -9.95208 -9.95027 -9.94728 -9.93805 -9.93761 -9.93590 -9.93436 -9.93288 -9.93171 -9.92975 -9.92942 -9.92543 -9.92481 -9.92223 -9.92135 -9.91836 -9.91602 -7.93029 -7.91062 -5.94993 -5.94890 -5.94746 -5.93014 -5.92951 -5.92766 -1.02212 -1.00366 -0.96036 -0.95536 -0.93434 -0.92050 -0.92021 -0.89742 -0.89562 -0.87627 -0.87119 -0.81489 -0.81031 -0.80230 -0.78401 -0.76209 -0.73022 -0.72464 -0.71248 -0.70565 -0.70016 -0.69134 -0.67781 -0.66684 -0.64797 -0.63272 -0.61339 -0.59725 -0.58974 -0.58405 -0.57062 -0.56123 -0.55305 -0.53818 -0.53060 -0.51702 -0.51244 -0.50262 -0.50031 -0.49661 -0.49222 -0.48031 -0.47611 -0.47060 -0.46704 -0.45269 -0.44800 -0.44373 -0.43467 -0.43456 -0.42676 -0.42425 -0.41634 -0.41309 -0.41180 -0.40802 -0.40541 -0.40205 -0.39656 -0.39181 -0.38845 -0.38564 -0.38155 -0.37801 -0.37689 -0.37463 -0.37121 -0.36818 -0.36443 -0.35180 -0.34692 -0.33626 -0.33452 -0.32940 -0.32763 -0.31864 -0.31813 -0.30743 -0.30289 -0.29402 -0.28738 -0.28504 -0.27964 -0.27707 -0.27593 -0.26822 -0.26563 -0.26362 -0.26157 -0.25436 -0.25079 -0.24627 -0.24595 -0.23847 -0.23711 -0.22857 -0.22122 -0.20233 -0.18385</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="298">-0.15071 -0.13421 -0.12002 -0.09779 -0.08930 -0.08356 -0.06624 -0.06130 -0.05321 -0.05217 -0.04318 -0.03079 -0.02232 -0.01093 -0.00449 0.00079 0.00359 0.01377 0.03556 0.03608 0.05169 0.06882 0.07597 0.07920 0.08296 0.09109 0.09425 0.09863 0.10274 0.11212 0.11471 0.11887 0.12287 0.13078 0.13294 0.13737 0.14113 0.14616 0.14801 0.14898 0.15410 0.16340 0.16529 0.17141 0.17400 0.18294 0.18705 0.19211 0.19453 0.19971 0.20045 0.20866 0.21110 0.21562 0.21914 0.22447 0.23303 0.23909 0.24749 0.25297 0.25481 0.25847 0.26007 0.26351 0.26547 0.26774 0.26982 0.27517 0.28305 0.28606 0.28836 0.29278 0.29715 0.30407 0.30579 0.31003 0.31816 0.32040 0.32255 0.32594 0.32974 0.33187 0.33596 0.33878 0.34204 0.34436 0.34708 0.34826 0.35030 0.35368 0.35435 0.35655 0.36229 0.36545 0.37106 0.37201 0.37361 0.37885 0.38423 0.38542 0.38888 0.39024 0.39412 0.39609 0.39863 0.40257 0.40683 0.40930 0.41621 0.41788 0.42194 0.42355 0.42594 0.43029 0.43686 0.44133 0.44752 0.44885 0.45197 0.45733 0.46166 0.46798 0.47458 0.48017 0.48403 0.48579 0.49786 0.49884 0.50850 0.51707 0.51926 0.52512 0.53291 0.53933 0.54291 0.54569 0.55250 0.55472 0.55706 0.56871 0.57530 0.57935 0.58422 0.58768 0.59295 0.59829 0.60448 0.60777 0.61069 0.61209 0.61765 0.62362 0.62598 0.63175 0.63415 0.63817 0.65097 0.65373 0.66072 0.66611 0.67037 0.68043 0.69344 0.70526 0.71088 0.71472 0.72879 0.73174 0.74104 0.75162 0.76199 0.77033 0.77286 0.77867 0.78061 0.78450 0.79370 0.79645 0.80507 0.81809 0.81969 0.82378 0.83118 0.83680 0.84067 0.84422 0.86357 0.87505 0.87896 0.88725 0.89416 0.89731 0.90843 0.90955 0.91932 0.93162 0.93631 0.93776 0.94794 0.95694 0.96907 0.98123 0.98473 0.99477 1.00021 1.00757 1.02140 1.02901 1.03207 1.04052 1.04595 1.05862 1.06099 1.07189 1.08242 1.09439 1.10413 1.11631 1.12787 1.13819 1.14577 1.15451 1.17437 1.18367 1.18982 1.19042 1.21411 1.21502 1.23315 1.24570 1.25468 1.26656 1.28580 1.29840 1.32110 1.32834 1.34088 1.37927 1.39210 1.39767 1.41815 1.43784 1.45137 1.47110 1.47690 1.49803 1.54148 1.59128 1.62075 1.66622 1.73813 4.99652 5.02394 5.03994 5.06422 5.08224 5.10251 7.32099 7.33060 22.22337 22.26640 22.41232 22.42569 22.49228 22.52265 22.55562 22.55749 22.56356 22.56830 22.57596 22.58455 22.62119 22.63803 22.64444 22.67275 22.69057 22.69281 22.70441 22.71211 22.71578 22.72990 22.76698 22.77496 22.77741 22.78659 31.46614 31.49224 31.54175 41.34246 41.35608 41.39949 41.42034 41.43562 41.46049 41.53187 41.56345 191.55739 191.56715</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="58">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="58">S S O O O O O O O O N N N C C C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="58">0.974592 0.959932 -0.306806 -0.296133 -0.560131 -0.480342 -0.513260 -0.548604 -0.513656 -0.504191 -0.491207 -0.664041 -0.693070 0.081625 0.193108 0.316619 0.393200 -0.381418 0.294141 -0.131440 0.279902 -0.165969 -0.435198 0.430280 -0.383675 -0.381064 0.347640 0.437775 -0.391705 -0.448405 -0.227673 -0.227863 -0.398509 -0.361391 -0.267202 -0.355458 -0.475041 0.543171 -0.441686 0.331956 0.382993 0.293650 0.294827 0.359257 0.392259 0.270670 0.254299 0.239785 0.239887 0.250210 0.286363 0.257093 0.300022 0.229440 0.385555 0.323636 0.317085 0.384167</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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">S S O O O O O O O O N N N C C C 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="39">0.974592 0.959932 -0.306806 -0.296133 -0.174576 -0.480342 -0.513260 -0.164437 -0.513656 -0.504191 -0.108214 0.087475 -0.052348 0.081625 0.193108 0.316619 0.393200 -0.381418 0.294141 -0.131440 0.279902 -0.165969 -0.103242 0.430280 -0.090026 -0.086237 0.347640 0.437775 -0.121035 -0.194106 0.012112 0.012024 -0.148300 -0.075027 -0.267202 -0.098364 -0.175019 0.543171 -0.212246</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">-9.38400630e-01 -5.83220075e-01 -2.69441501e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.79711923e+02 -8.25227422e+01 4.40743985e+02 3.33056867e+01 -1.19050026e+01 2.57846514e+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">-3.5183 0.0015 0.0017 0.0017 3.0506 4.3806 10.1317 14.2574 19.6490</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="168">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="168">9.9108 14.2374 19.6170 30.1592 40.1379 41.7019 48.8087 61.4099 73.8622 91.7402 95.8505 104.3261 111.3878 127.3445 142.0169 144.4277 151.3815 154.5502 170.4319 175.3421 180.8094 200.7738 210.6065 219.2360 223.1356 234.2679 240.4001 257.9686 275.4564 281.0370 298.7168 306.3872 317.7344 319.1360 329.8575 337.3317 361.1165 376.3822 380.2694 381.7599 397.1604 400.9620 404.9960 410.9843 423.1854 425.5628 427.8419 428.7743 445.6476 457.3258 461.1406 476.9325 486.4713 510.7305 516.8155 538.0866 546.2100 549.8028 553.5312 583.1079 598.7160 625.0027 631.5704 650.1817 654.2267 663.4540 671.5557 680.8917 712.6085 715.0344 722.8750 735.6632 739.3312 770.2309 788.6557 807.8940 813.6945 822.5226 825.8562 826.3506 835.5163 845.0895 856.0240 865.2510 875.0230 877.1050 880.4142 884.9286 911.1873 927.1780 935.4184 942.8558 950.5244 957.0507 961.5561 972.3869 977.5318 981.0097 998.0099 1006.0491 1014.8943 1022.6554 1030.5219 1043.8682 1051.8010 1058.4169 1068.2843 1089.2720 1129.9501 1137.5874 1150.2777 1169.5968 1178.8229 1203.2402 1244.3551 1246.5294 1248.5353 1274.2160 1284.1792 1293.6112 1311.6749 1321.5061 1328.3652 1347.6008 1349.6002 1364.5328 1375.2314 1386.7088 1406.6532 1422.6731 1423.9982 1438.6059 1450.9903 1454.9937 1474.5714 1492.9978 1509.7088 1525.1006 1526.6968 1541.6547 1556.9867 1571.6340 1590.6319 1603.5188 1608.1984 1615.9939 1635.1862 1635.9998 1649.0052 3002.0418 3130.2674 3135.4784 3137.5269 3139.7992 3141.4808 3153.5181 3154.1951 3155.6129 3161.2631 3167.3673 3174.9391 3179.1321 3217.7607 3470.0503 3475.2782 3479.6608 3563.8141 3703.1440</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="168">9.7556 7.5554 7.1495 7.8467 8.5056 8.2350 8.1046 5.4932 5.2118 5.7103 6.8019 6.6344 5.8240 7.3002 6.9828 6.1756 3.6138 3.4298 5.3751 4.7602 2.3380 7.2589 6.1330 4.4923 5.6279 3.2116 5.4542 3.2533 3.8024 5.8506 5.8428 6.4305 7.5709 8.2472 8.6799 6.2655 5.8145 1.8349 2.3300 6.3015 2.6198 9.1132 6.1674 3.2034 7.6601 6.3631 2.1995 1.8123 5.5946 10.9274 3.7731 7.7296 4.5351 6.3252 5.2687 5.2412 6.7792 8.4595 4.9583 5.5524 4.0894 5.2229 6.1924 6.4363 6.2785 7.0452 2.8013 5.8424 1.7064 3.3243 3.6564 2.6816 3.6578 5.5351 4.6781 1.9542 3.2035 4.3803 2.9274 2.3208 1.6973 1.5903 6.9877 1.2742 6.6530 2.4164 1.5812 3.0880 1.6591 1.4567 2.0790 5.6542 10.4149 1.4248 1.4569 1.4637 3.9504 5.8708 1.3872 2.8976 1.3638 2.7257 1.6932 1.1602 2.1307 2.1052 1.2303 2.4309 1.4856 2.2697 1.3279 1.2198 1.8746 1.1347 2.6466 1.5880 1.4357 2.4085 2.1009 1.9767 2.6401 1.7451 3.1411 2.8075 3.5097 4.6693 4.9292 9.8809 9.0728 3.8654 3.5382 4.2960 2.9416 4.6925 3.0113 2.8923 6.9000 3.8987 5.5706 6.7564 5.2706 2.8328 1.6646 2.9187 5.5654 5.7066 3.9383 3.7568 1.5383 1.0832 1.0879 1.0880 1.0865 1.0915 1.0904 1.0928 1.0908 1.0957 1.0949 1.0945 1.0996 1.0952 1.0590 1.0929 1.0695 1.0662 1.0453 1.1042</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="168">0.0006 0.0009 0.0016 0.0042 0.0081 0.0084 0.0114 0.0122 0.0168 0.0283 0.0368 0.0425 0.0426 0.0698 0.0830 0.0759 0.0488 0.0483 0.0920 0.0862 0.0450 0.1724 0.1603 0.1272 0.1651 0.1038 0.1857 0.1276 0.1700 0.2723 0.3072 0.3557 0.4503 0.4949 0.5564 0.4201 0.4467 0.1531 0.1985 0.5411 0.2435 0.8632 0.5960 0.3188 0.8083 0.6790 0.2372 0.1963 0.6546 1.3465 0.4727 1.0359 0.6323 0.9721 0.8291 0.8941 1.1917 1.5066 0.8951 1.1123 0.8637 1.2021 1.4553 1.6031 1.5833 1.8271 0.7443 1.5959 0.5105 1.0014 1.1257 0.8551 1.1780 1.9347 1.7143 0.7515 1.2497 1.7460 1.1764 0.9337 0.6981 0.6692 3.0169 0.5621 3.0013 1.0953 0.7221 1.4248 0.8116 0.7378 1.0718 2.9615 5.5441 0.7689 0.7936 0.8154 2.2241 3.3289 0.8141 1.7279 0.8276 1.6795 1.0594 0.7449 1.3888 1.3895 0.8272 1.6994 1.1176 1.7306 1.0352 0.9831 1.5349 0.9679 2.4145 1.4538 1.3186 2.3040 2.0413 1.9489 2.6763 1.7956 3.2656 3.0039 3.7664 5.1223 5.4926 11.1949 10.5771 4.6095 4.2272 5.2384 3.6489 5.8529 3.8577 3.7985 9.2659 5.3428 7.6499 9.4611 7.5280 4.1225 2.4814 4.4216 8.4806 8.7803 6.2044 5.9243 2.4646 5.7515 6.2809 6.3019 6.3015 6.3397 6.3403 6.4030 6.3937 6.4288 6.4468 6.4692 6.5309 6.5216 6.4606 7.7539 7.6104 7.6061 7.8219 8.9213</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="168">0.7304 0.7556 0.3503 0.8991 0.5104 0.6436 0.3879 0.7379 2.4472 1.2446 2.5163 0.4803 0.8331 3.3039 2.0712 3.4968 47.5796 26.8225 14.6550 11.4638 22.4990 11.2133 6.2106 10.9958 1.8967 1.6534 1.8729 66.5581 22.1891 7.8062 51.6548 5.6009 3.8213 10.4592 12.0262 12.3942 14.0600 16.7478 4.6576 19.8920 1.2915 5.5396 28.8630 4.9615 71.2756 41.9258 105.0161 183.8874 4.3090 22.3979 2.6937 13.9897 21.5535 15.8411 20.7976 24.2700 127.0396 95.5919 23.7053 6.8327 7.2058 10.0216 0.7769 8.6885 12.8954 8.8053 21.0052 6.3846 60.1038 10.9409 22.9220 10.5179 9.3848 1.1846 8.3268 53.3503 0.0674 133.2263 51.4342 14.7777 28.2540 18.1943 8.6780 119.2738 26.2792 39.3608 32.8604 82.0272 78.8914 2.0544 0.4235 151.2026 60.7493 3.2222 4.2287 3.3570 2.7056 6.5912 4.9274 19.9025 0.0543 38.1445 0.6601 83.0138 10.3965 17.8647 48.7993 7.0217 10.7269 60.6801 14.8576 15.8579 5.1711 3.1700 10.8801 8.2882 34.1759 56.3445 26.1821 90.5506 615.9143 203.2363 35.5891 7.6203 258.2934 9.9691 15.9017 4.5342 46.1169 8.5105 69.6466 15.8985 16.7266 26.4414 22.2048 421.6437 96.5498 189.9447 449.6563 11.0573 12.1479 20.1088 201.8357 109.4620 9.5537 20.3801 89.2815 38.5792 493.2816 33.1252 27.6391 9.2730 3.6052 11.8613 5.5181 10.8580 14.8073 13.8940 9.0468 1.1141 38.0927 0.6714 46.9657 216.4892 27.3488 36.8711 201.3397 27.1377</array>
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                        id="a29"
                        x3="1.344915"
                        y3="0.132427"
                        z3="-0.950955"/>
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                        id="a30"
                        x3="1.576958"
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                        z3="1.056609"/>
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                        id="a31"
                        x3="-6.576021"
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                        z3="0.870544"/>
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                        id="a32"
                        x3="-7.575179"
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                        z3="0.509733"/>
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                        id="a33"
                        x3="2.742713"
                        y3="0.153028"
                        z3="-1.107592"/>
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                        id="a34"
                        x3="2.972343"
                        y3="1.532051"
                        z3="0.886815"/>
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                        id="a35"
                        x3="6.106252"
                        y3="0.589492"
                        z3="0.454559"/>
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                        id="a36"
                        x3="5.510437"
                        y3="1.231981"
                        z3="-1.75782"/>
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                        id="a38"
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                        y3="1.005556"
                        z3="-1.157325"/>
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                        id="a39"
                        x3="6.866241"
                        y3="1.300618"
                        z3="-2.11102"/>
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                        x3="-1.079437"
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                        id="a42"
                        x3="-4.428889"
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                        x3="-7.95834"
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                        id="a51"
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                        x3="8.206084"
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                        id="a54"
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                        z3="-3.130935"/>
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                        z3="-3.305093"/>
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                        id="a56"
                        x3="9.949941"
                        y3="0.853445"
                        z3="-0.8040"/>
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                        id="a57"
                        x3="9.524816"
                        y3="1.321459"
                        z3="-2.428522"/>
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                        id="a58"
                        x3="4.18633"
                        y3="-1.637268"
                        z3="2.624818"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a55" order="S"/>
                  <bond atomRefs2="a8 a58" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a41" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a45" order="S"/>
                  <bond atomRefs2="a12 a44" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a56" order="S"/>
                  <bond atomRefs2="a13 a57" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a29" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
                  <bond atomRefs2="a25 a31" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a34" order="S"/>
                  <bond atomRefs2="a27 a33" order="S"/>
                  <bond atomRefs2="a28 a36" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a32 a49" order="S"/>
                  <bond atomRefs2="a33 a50" order="S"/>
                  <bond atomRefs2="a34 a51" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a36 a52" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a53" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a54" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">546.4234999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C26H19N3O8S2/c27-14-7-10-16(20(11-14)38(32,33)34)13-5-8-15(9-6-13)29-19-12-21(39(35,36)37)24(28)23-22(19)25(30)17-3-1-2-4-18(17)26(23)31/h1-12,29,32,35H,27-28H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:31,32,25,26,33,34,39,29,30,36,37,23,27,38,24,28,19,21,16,35,18,14,15,17,20,22,13,12,11,3,4,8,9,10,5,6,7,2,1/E:(5,6)(8,9)(33,34)(36,37)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,30.1,31.1,33.1,34.1,36.1,37.1/rA:58SSO1O1OO1O1OO1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;s2;s2;s2;;;;;s14;s11s14;s12s15;s1s17;;s3s14s19;s19;s4s15s21;s16s18;s11;s19;s21;;s27;s24;s24;s25;s26s31;s27s29;s27s30;s2s28;s28;s35;s13s37;s36s38;s23;s11;s25;s26;s12;s12;s29;s30;s31;s32;s33;s34;s36;s37;s39;s5;s13;s13;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
