<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000280976</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-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">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.97098"
                        y3="-2.50148"
                        z3="0.43562"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.00207"
                        y3="-1.53082"
                        z3="1.5524"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.52371"
                        y3="-3.51525"
                        z3="1.28104"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.21203"
                        y3="-2.81192"
                        z3="-0.73132"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.17542"
                        y3="-0.4046"
                        z3="0.99101"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.69509"
                        y3="2.70572"
                        z3="-1.33888"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-6.17402"
                        y3="1.5659"
                        z3="-0.24262"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.28707"
                        y3="0.1472"
                        z3="-0.22334"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-5.05291"
                        y3="1.74232"
                        z3="-0.6855"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.35136"
                        y3="-1.69977"
                        z3="1.27033"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.14634"
                        y3="-1.26934"
                        z3="0.11696"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.77958"
                        y3="-0.13815"
                        z3="-0.61634"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.45114"
                        y3="-1.42266"
                        z3="0.59921"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.03254"
                        y3="0.68796"
                        z3="-0.40352"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.72977"
                        y3="0.85474"
                        z3="-0.88409"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.40882"
                        y3="-0.4399"
                        z3="0.33857"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.09491"
                        y3="0.4203"
                        z3="0.30995"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.24864"
                        y3="0.65755"
                        z3="1.07098"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.9136"
                        y3="0.90887"
                        z3="-0.98272"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.2623"
                        y3="1.41985"
                        z3="0.48953"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.9480"
                        y3="1.67211"
                        z3="-1.53684"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.85802"
                        y3="-0.53004"
                        z3="0.59115"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.11408"
                        y3="1.92643"
                        z3="-0.80888"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.74558"
                        y3="-0.01012"
                        z3="-0.98002"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.72782"
                        y3="-2.31044"
                        z3="1.1841"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.46054"
                        y3="1.74987"
                        z3="-1.45794"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.43709"
                        y3="-0.54016"
                        z3="0.70527"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.80412"
                        y3="-1.91904"
                        z3="2.17291"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.33913"
                        y3="0.25155"
                        z3="2.0757"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.99848"
                        y3="0.71334"
                        z3="-1.54382"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.17435"
                        y3="1.6220"
                        z3="1.05175"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.83728"
                        y3="2.06887"
                        z3="-2.54666"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.91175"
                        y3="2.52082"
                        z3="-1.2513"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
               </bondArray>
               <formula concise="C13H10N2O7S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.21329999999983</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/C13H10N2O7S/c16-13(21-11-4-2-1-3-5-11)14-22-23(19,20)12-8-6-10(7-9-12)15(17)18/h1-9,14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,20,21,18,19,15,16,12,13,14,17,11,22,10,9,8,6,7,3,4,5,2,1/E:(2,3)(4,5)(6,7)(8,9)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1/rA:33SOO1O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s1;s1;;;;;s6s7;s2;s1;s11;s11;s9;s12s14;s13s14;s5;s17;s17;s18;s19;s5s8s10;s20s21;s12;s13;s15;s16;s10;s18;s19;s20;s21;s23;/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-14237.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=000280976.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>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </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">000280976</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">32 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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="33">0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 1 1 2 5 5 6 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 3 4 11 10 17 22 9 9 22 14 22 28 12 13 15 24 16 25 15 16 26 27 18 19 20 29 21 30 23 31 23 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.7687 1.4311 1.4262 1.7324 1.3928 1.4106 1.3824 1.2178 1.2183 1.2033 1.4941 1.4444 1.0333 1.3971 1.3995 1.4001 1.1035 1.3967 1.0985 1.3986 1.4016 1.0968 1.0963 1.4023 1.3938 1.3952 1.0874 1.3998 1.0911 1.4016 1.0903 1.398 1.0906 1.0887</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">2 2 2 3 3 4 1 17 6 6 7 2 2 22 1 1 12 11 11 15 11 11 16 9 9 15 12 12 14 13 13 14 5 5 18 17 17 20 17 17 21 18 18 23 19 19 23 5 5 8 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 1 1 1 1 2 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">3 4 11 4 11 11 10 22 7 14 14 22 28 28 12 13 13 15 24 24 16 25 25 15 16 16 14 26 26 14 27 27 18 19 19 20 29 29 21 30 30 23 31 31 23 32 32 8 10 10 21 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">103.1405 110.1563 95.5946 122.3231 110.5153 111.4287 109.7481 122.3161 125.4499 117.3133 117.2368 109.7465 105.9397 115.3972 119.6246 119.4232 120.9522 119.762 120.8564 119.3785 119.8594 120.452 119.6884 119.1538 118.9768 121.8692 118.8086 120.8106 120.3807 118.7464 121.0875 120.166 111.9136 124.6105 123.4386 117.6451 120.4449 121.9093 117.5249 121.5495 120.924 120.4444 119.6128 119.9428 120.6255 119.3317 120.0428 126.6448 105.7683 127.4176 120.321 119.7552 119.9238</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">3 4 11 2 2 3 3 4 4 1 1 22 22 17 17 6 6 7 7 2 2 28 28 1 1 13 13 1 1 12 12 11 11 24 24 11 11 25 25 9 9 16 16 9 9 15 15 5 5 19 19 5 5 18 18 17 17 29 29 17 17 30 30 18 18 31 31 19 19 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">2 2 2 11 11 11 11 11 11 10 10 17 17 22 22 14 14 14 14 22 22 22 22 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">10 10 10 12 13 12 13 12 13 22 28 18 19 8 10 15 16 15 16 5 8 5 8 15 24 15 24 16 25 16 25 14 26 14 26 14 27 14 27 12 26 12 26 13 27 13 27 20 29 20 29 21 30 21 30 23 31 23 31 23 32 23 32 21 33 21 33 20 33 20 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">111.2516 -20.8604 -136.1375 69.3614 -110.6283 175.6544 -4.3353 -44.8679 135.1425 104.7502 -130.0499 164.8534 -17.3072 -10.9613 164.572 0.5179 -179.6166 -179.5059 0.3596 147.5815 -36.931 28.0153 -156.4972 179.5252 -1.1199 -0.4853 178.8696 -179.494 0.6448 0.5165 -179.3447 0.1381 179.9889 -179.2264 0.6244 -0.1983 179.9071 179.664 -0.2307 -179.9615 0.187 0.1771 -179.6745 179.9915 -0.1129 -0.1468 179.7488 177.6184 -2.0811 -0.2507 -179.9502 -177.4552 3.0019 0.1425 -179.4004 0.2014 -179.8563 179.8962 -0.1615 0.0154 179.9853 179.5613 -0.4688 -0.0561 179.9354 -179.9982 -0.0067 -0.0565 179.952 179.9737 -0.0177</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">168</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 13203 NPrTT= 68408 LenC2= 10442 LenP2D= 32507.</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= 258 RedAO= T EigKep= 5.40D-04 NBF= 258</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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 24 out of a maximum of 168</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="93">0.00244 0.00447 0.00719 0.01170 0.01442 0.01610 0.01765 0.01823 0.01886 0.02054 0.02070 0.02083 0.02086 0.02091 0.02099 0.02101 0.02105 0.02107 0.02108 0.02112 0.02118 0.02123 0.02133 0.02142 0.02355 0.02720 0.05360 0.07108 0.09408 0.10108 0.12923 0.14686 0.15937 0.15979 0.15987 0.15999 0.16001 0.16004 0.16013 0.16051 0.16126 0.16642 0.17772 0.21103 0.21988 0.22005 0.22064 0.22447 0.23553 0.23625 0.23802 0.24378 0.24994 0.25017 0.25023 0.25205 0.25783 0.26827 0.29598 0.32214 0.33245 0.33847 0.34047 0.34114 0.34547 0.34739 0.34793 0.34886 0.34983 0.35217 0.39890 0.40808 0.41576 0.41764 0.41907 0.42387 0.42796 0.45459 0.45578 0.45677 0.45744 0.45862 0.46018 0.46140 0.48096 0.50421 0.53629 0.62594 0.76929 0.93166 0.96258 1.02447 1.05750</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.31401048D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00077433 0.00000024</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000014 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="158">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="158">4.23092 3.08717 3.10401 3.57887 2.52631 2.70874 2.62639 2.43636 2.43683 2.35364 2.81713 2.68199 1.94610 2.65476 2.65728 2.66634 2.07149 2.66371 2.06802 2.66905 2.66844 2.06492 2.06502 2.66701 2.66937 2.66440 2.06700 2.67259 2.06083 2.67469 2.06897 2.67010 2.06961 2.06892 2.08556 1.64270 1.83396 2.09979 1.86664 1.91301 1.82627 2.17864 2.17153 2.05609 2.05556 2.12621 2.08272 2.06580 2.06963 2.03928 2.17425 2.04910 2.11701 2.11691 2.05421 2.10239 2.12654 2.06989 2.06843 2.14486 2.07407 2.11918 2.08991 2.06968 2.12395 2.08956 1.97338 2.17804 2.13168 2.07638 2.08386 2.12294 2.05699 2.11344 2.11274 2.09773 2.08549 2.09997 2.11428 2.07427 2.09463 2.25810 1.83856 2.18599 2.08931 2.09673 2.09714 2.08042 -0.16172 -2.10920 0.90464 -2.23036 3.13802 0.00302 -0.84201 2.30618 1.44575 -1.55416 -3.04654 0.10854 -0.01328 -3.12065 0.00263 3.14043 -3.13946 -0.00166 -3.13571 0.03827 -0.13448 3.03951 3.12808 -0.03222 -0.02066 3.10223 -3.12629 0.00536 0.02233 -3.12920 0.00682 3.14144 -3.11607 0.01855 -0.01000 3.13151 -3.14152 0.00000 -3.14142 0.00702 0.00414 -3.13060 -3.14012 0.00155 -0.00249 3.13918 -3.12941 0.01513 -0.00090 -3.13955 3.12760 -0.02080 0.00066 3.13545 0.00070 -3.13958 3.13928 -0.00101 -0.00023 3.13987 -3.13502 0.00508 -0.00029 -3.14062 3.13998 -0.00034 0.00006 3.14038 -3.14003 0.00030</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="158">0.00001 0.00002 0.00007 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="158">0.00003 0.00007 0.00006 -0.00008 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00005 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00003 0.00021 -0.00005 -0.00002 -0.00004 -0.00004 0.00005 0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00006 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00005 0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00003 0.00014 0.00015 -0.00044 -0.00050 -0.00036 -0.00042 -0.00048 -0.00054 0.00011 0.00019 -0.00092 -0.00107 -0.00015 -0.00010 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00005 -0.00009 -0.00005 -0.00007 -0.00003 -0.00001 0.00004 0.00008 0.00012 0.00002 0.00006 -0.00001 -0.00001 -0.00005 -0.00005 -0.00001 -0.00002 -0.00005 -0.00006 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00014 -0.00014 0.00001 0.00001 0.00016 0.00026 -0.00001 0.00009 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00008 -0.00010 0.00004 0.00002 0.00003 0.00001 -0.00004 -0.00002 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="158">0.00004 0.00002 0.00007 0.00005 -0.00004 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00004 0.00006 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00018 0.00002 0.00022 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00005 -0.00005 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00004 -0.00004 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00010 0.00016 0.00014 -0.00014 -0.00012 -0.00024 -0.00022 -0.00025 -0.00023 -0.00001 0.00003 0.00049 0.00037 -0.00024 -0.00026 0.00004 0.00002 0.00003 0.00002 -0.00020 -0.00021 -0.00023 -0.00024 0.00005 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00002 0.00003 -0.00005 -0.00002 0.00000 0.00003 -0.00005 0.00001 -0.00005 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00001 0.00002 -0.00003 -0.00013 -0.00008 -0.00001 0.00004 0.00012 0.00008 -0.00002 -0.00006 0.00009 -0.00001 0.00005 -0.00005 -0.00004 0.00004 -0.00001 0.00008 -0.00015 -0.00005 -0.00005 0.00005 0.00013 0.00003 0.00005 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="158">0.00007 0.00009 0.00013 -0.00002 -0.00001 -0.00003 -0.00005 -0.00001 -0.00002 0.00003 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00022 -0.00001 0.00044 -0.00004 -0.00004 -0.00006 -0.00007 0.00003 0.00003 -0.00002 -0.00001 -0.00004 0.00001 0.00001 0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00012 0.00030 0.00029 -0.00058 -0.00062 -0.00060 -0.00064 -0.00073 -0.00077 0.00010 0.00023 -0.00042 -0.00070 -0.00039 -0.00036 0.00003 0.00001 0.00001 0.00000 -0.00020 -0.00016 -0.00032 -0.00029 -0.00002 -0.00003 0.00002 0.00002 0.00008 0.00012 0.00004 0.00008 -0.00006 -0.00003 -0.00005 -0.00002 -0.00005 -0.00001 -0.00010 -0.00006 0.00003 0.00000 0.00004 0.00001 0.00003 -0.00001 0.00001 -0.00003 -0.00027 -0.00023 0.00000 0.00004 0.00028 0.00034 -0.00002 0.00003 0.00007 -0.00002 0.00003 -0.00007 -0.00002 0.00003 -0.00008 -0.00003 -0.00011 -0.00003 -0.00002 0.00006 0.00009 0.00001 0.00004 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="158">4.23098 3.08726 3.10414 3.57885 2.52630 2.70871 2.62634 2.43635 2.43681 2.35368 2.81712 2.68202 1.94610 2.65476 2.65729 2.66634 2.07150 2.66370 2.06802 2.66905 2.66844 2.06493 2.06503 2.66704 2.66936 2.66438 2.06700 2.67260 2.06083 2.67471 2.06897 2.67008 2.06962 2.06892 2.08534 1.64269 1.83439 2.09975 1.86660 1.91294 1.82620 2.17866 2.17156 2.05608 2.05555 2.12617 2.08274 2.06581 2.06966 2.03928 2.17422 2.04912 2.11701 2.11690 2.05423 2.10238 2.12654 2.06989 2.06845 2.14484 2.07408 2.11918 2.08991 2.06969 2.12392 2.08957 1.97338 2.17805 2.13168 2.07639 2.08383 2.12296 2.05698 2.11343 2.11275 2.09772 2.08550 2.09997 2.11429 2.07426 2.09464 2.25810 1.83859 2.18596 2.08932 2.09673 2.09714 2.08054 -0.16142 -2.10892 0.90406 -2.23098 3.13741 0.00238 -0.84274 2.30541 1.44585 -1.55394 -3.04696 0.10784 -0.01368 -3.12101 0.00266 3.14044 -3.13944 -0.00166 -3.13591 0.03811 -0.13480 3.03922 3.12806 -0.03224 -0.02064 3.10225 -3.12622 0.00549 0.02237 -3.12911 0.00676 3.14141 -3.11612 0.01853 -0.01006 3.13150 3.14157 -0.00006 -3.14140 0.00702 0.00418 -3.13059 -3.14009 0.00154 -0.00248 3.13915 -3.12968 0.01490 -0.00090 -3.13950 3.12788 -0.02046 0.00064 3.13549 0.00077 -3.13961 3.13930 -0.00107 -0.00025 3.13990 -3.13511 0.00505 -0.00041 -3.14065 3.13996 -0.00028 0.00015 3.14039 -3.13999 0.00025</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">0.000066 0.000009 0.002758 0.000774</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">-3.094530e-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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 1 1 2 5 5 6 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 3 4 11 10 17 22 9 9 22 14 22 28 12 13 15 24 16 25 15 16 26 27 18 19 20 29 21 30 23 31 23 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">2.2389 1.6337 1.6426 1.8939 1.3369 1.4334 1.3898 1.2893 1.2895 1.2455 1.4908 1.4192 1.0298 1.4048 1.4062 1.411 1.0962 1.4096 1.0944 1.4124 1.4121 1.0927 1.0928 1.4113 1.4126 1.4099 1.0938 1.4143 1.0905 1.4154 1.0949 1.413 1.0952 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">2 2 2 3 3 4 1 17 6 6 7 2 2 22 1 1 12 11 11 15 11 11 16 9 9 15 12 12 14 13 13 14 5 5 18 17 17 20 17 17 21 18 18 23 19 19 23 5 5 8 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 1 1 1 1 2 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">3 4 11 4 11 11 10 22 7 14 14 22 28 28 12 13 13 15 24 24 16 25 25 15 16 16 14 26 26 14 27 27 18 19 19 20 29 29 21 30 30 23 31 31 23 32 32 8 10 10 21 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">119.4939 94.1196 105.0779 120.309 106.9504 109.6072 104.6375 124.8267 124.4194 117.8055 117.775 121.823 119.3312 118.3614 118.5811 116.8423 124.5754 117.405 121.2959 121.2902 117.6978 120.458 121.8416 118.5962 118.5123 122.8912 118.8354 121.4202 119.7432 118.5839 121.6933 119.7228 113.0665 124.7924 122.1364 118.9678 119.3964 121.6356 117.8567 121.0913 121.0509 120.1908 119.49 120.3192 121.1394 118.8469 120.0136 129.3793 105.3419 125.2481 119.7089 120.1336 120.1575</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">3 4 11 2 2 3 3 4 4 1 1 22 22 17 17 6 6 7 7 2 2 28 28 1 1 13 13 1 1 12 12 11 11 24 24 11 11 25 25 9 9 16 16 9 9 15 15 5 5 19 19 5 5 18 18 17 17 29 29 17 17 30 30 18 18 31 31 19 19 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">2 2 2 11 11 11 11 11 11 10 10 17 17 22 22 14 14 14 14 22 22 22 22 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">10 10 10 12 13 12 13 12 13 22 28 18 19 8 10 15 16 15 16 5 8 5 8 15 24 15 24 16 25 16 25 14 26 14 26 14 27 14 27 12 26 12 26 13 27 13 27 20 29 20 29 21 30 21 30 23 31 23 31 23 32 23 32 21 33 21 33 20 33 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">119.1992 -9.2661 -120.8485 51.8321 -127.79 179.7951 0.1729 -48.2436 132.1342 82.8354 -89.0471 -174.5538 6.2191 -0.7609 -178.8 0.1505 179.9333 -179.8777 -0.0949 -179.6632 2.1927 -7.705 174.151 179.2259 -1.8458 -1.1836 177.7448 -179.1235 0.3073 1.2795 -179.2897 0.3907 179.9912 -178.5378 1.0628 -0.5732 179.4222 180.0044 -0.0002 -179.9902 0.4024 0.2371 -179.3703 -179.9156 0.089 -0.1427 179.8618 -179.302 0.8669 -0.0516 -179.8827 179.198 -1.1916 0.0378 179.6482 0.0402 -179.8849 179.8674 -0.0577 -0.0132 179.9014 -179.6237 0.2909 -0.0168 -179.9442 179.9076 -0.0198 0.0032 179.9306 -179.9104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.970975"
                                 y3="-2.501475"
                                 z3="0.435621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.002072"
                                 y3="-1.530818"
                                 z3="1.552404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.523707"
                                 y3="-3.515251"
                                 z3="1.281044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.212034"
                                 y3="-2.811917"
                                 z3="-0.731318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.175418"
                                 y3="-0.404601"
                                 z3="0.991006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.69509"
                                 y3="2.705723"
                                 z3="-1.338878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.174017"
                                 y3="1.565895"
                                 z3="-0.24262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.28707"
                                 y3="0.147195"
                                 z3="-0.223336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.052906"
                                 y3="1.742318"
                                 z3="-0.685502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.351358"
                                 y3="-1.699766"
                                 z3="1.270334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.146335"
                                 y3="-1.269344"
                                 z3="0.116961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.77958"
                                 y3="-0.138152"
                                 z3="-0.616337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.451141"
                                 y3="-1.422662"
                                 z3="0.599211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.032537"
                                 y3="0.687963"
                                 z3="-0.40352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.729768"
                                 y3="0.854737"
                                 z3="-0.88409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.408817"
                                 y3="-0.439902"
                                 z3="0.33857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.09491"
                                 y3="0.4203"
                                 z3="0.30995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.248639"
                                 y3="0.657552"
                                 z3="1.070978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.913603"
                                 y3="0.908867"
                                 z3="-0.982723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.262296"
                                 y3="1.419851"
                                 z3="0.48953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.947999"
                                 y3="1.672108"
                                 z3="-1.536843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.858017"
                                 y3="-0.530041"
                                 z3="0.591147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.114081"
                                 y3="1.926427"
                                 z3="-0.808883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.745583"
                                 y3="-0.010119"
                                 z3="-0.980015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.727815"
                                 y3="-2.310438"
                                 z3="1.184101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.460539"
                                 y3="1.749865"
                                 z3="-1.457942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.437091"
                                 y3="-0.540155"
                                 z3="0.705266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.804119"
                                 y3="-1.919043"
                                 z3="2.17291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.339128"
                                 y3="0.251551"
                                 z3="2.075702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.998483"
                                 y3="0.71334"
                                 z3="-1.543818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.17435"
                                 y3="1.622001"
                                 z3="1.051751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.837283"
                                 y3="2.068874"
                                 z3="-2.546662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.911751"
                                 y3="2.520817"
                                 z3="-1.251301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H10N2O7S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.21329999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H10N2O7S/c16-13(21-11-4-2-1-3-5-11)14-22-23(19,20)12-8-6-10(7-9-12)15(17)18/h1-9,14H">
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="258">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="258">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.7846 1.0079 1.2437</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1093</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-131.9272 -157.7217 -133.2577</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">18.3830 0.3426 -2.2153</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.0416 -16.7528 7.7112 18.3830 0.3426 -2.2153</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">234.1378 118.2449 -17.2559 47.4235 -18.4472 37.8859 29.9245 35.7529 -6.8454 -37.4334</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11501.6905 -2806.7734 -751.4384 610.1644 -197.4692 -329.5966 439.6587 -115.0401 345.9345 -2447.6857 -1919.6099 -569.7341 105.6559 -96.3273 -100.3464</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.874396"
                                 y3="-2.259548"
                                 z3="1.027685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.125332"
                                 y3="-1.043305"
                                 z3="2.619536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.618436"
                                 y3="-3.656808"
                                 z3="1.431302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.442785"
                                 y3="-2.275199"
                                 z3="0.046449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.24213"
                                 y3="-0.314718"
                                 z3="1.171844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.848395"
                                 y3="2.531816"
                                 z3="-1.771805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.393985"
                                 y3="0.887372"
                                 z3="-1.437913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="1.189264"
                                 y3="0.819813"
                                 z3="0.750007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.195497"
                                 y3="1.357959"
                                 z3="-1.367093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.409948"
                                 y3="-0.996788"
                                 z3="2.25237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.198509"
                                 y3="-1.120284"
                                 z3="0.295914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.818988"
                                 y3="0.162482"
                                 z3="-0.133097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.50789"
                                 y3="-1.628752"
                                 z3="0.230331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.140173"
                                 y3="0.485236"
                                 z3="-0.778015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.821849"
                                 y3="0.984313"
                                 z3="-0.6896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.504184"
                                 y3="-0.802967"
                                 z3="-0.328578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.138016"
                                 y3="0.416962"
                                 z3="0.325271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.438794"
                                 y3="-0.129642"
                                 z3="0.293143">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.792615"
                                 y3="1.577824"
                                 z3="-0.401678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.425879"
                                 y3="0.502304"
                                 z3="-0.49059">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a21"
                                 x3="4.799721"
                                 y3="2.194048"
                                 z3="-1.180249">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.882306"
                                 y3="-0.057295"
                                 z3="1.299217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a23"
                                 x3="6.109722"
                                 y3="1.666932"
                                 z3="-1.230187">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="-0.787792"
                                 y3="0.517726"
                                 z3="-0.023286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.730734"
                                 y3="-2.636092"
                                 z3="0.595311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.599378"
                                 y3="1.993652"
                                 z3="-1.044221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.540977"
                                 y3="-1.135841"
                                 z3="-0.420145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.052936"
                                 y3="-1.735142"
                                 z3="2.571671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="5.656562"
                                 y3="-1.031698"
                                 z3="0.872186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.780424"
                                 y3="1.982406"
                                 z3="-0.368978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.437332"
                                 y3="0.084453"
                                 z3="-0.523224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a32"
                                 x3="4.549232"
                                 y3="3.094122"
                                 z3="-1.75171">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="6.876686"
                                 y3="2.156361"
                                 z3="-1.839172">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H10N2O7S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.21329999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6NO3.C6H4NO4S/c9-7(8-10)11-6-4-2-1-3-5-6;8-7(9)5-1-3-6(4-2-5)12(10)11/h1-5,8H;1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,20,21,18,19,17,22,10,8,2,5;15,16,12,13,14,11,9,6,7,3,4,1/E:(2,3)(4,5);(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:33S3O1O1O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;;;;;s6s7;s2;s1;s11;s11;s9;s12s14;s13s14;s5;s17;s17;s18;s19;s5s8s10;s20s21;s12;s13;s15;s16;s10;s18;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.238904 0.000000 1.633658 3.359022 0.000000 1.642570 2.870386 2.841707 0.000000 4.555099 3.512987 5.904404 3.598101 0.000000 6.825465 7.536797 7.680598 7.376315 9.067767 0.000000 6.815287 7.917821 7.189425 7.677670 10.055375 2.281344 0.000000 3.717292 2.845751 5.327991 3.260571 2.383142 6.763417 7.892859 0.000000 6.123172 7.068981 6.765668 6.854791 8.968700 1.289268 1.289512 6.748102 0.000000 2.883166 1.336867 4.113511 2.726872 2.233752 8.234797 8.835701 2.367665 7.891593 0.000000 1.893855 3.287154 2.838934 2.893527 5.569267 4.963385 4.963754 3.930291 4.229565 4.106572 0.000000 2.847086 3.579286 4.132135 3.330186 5.248381 4.180480 4.812339 3.203363 3.788499 4.178563 1.404840 0.000000 2.822936 4.387635 3.020824 4.007436 6.940885 4.807892 4.176537 5.322479 3.784207 5.354731 1.406171 2.488571 0.000000 4.632461 5.663420 5.328862 5.413247 7.677257 2.382789 2.382614 5.554250 1.490760 6.494881 2.738809 2.430636 2.426002 0.000000 4.155030 4.873139 5.242750 4.671619 6.474897 2.769985 3.650962 4.264805 2.496560 5.521599 2.406059 1.410969 2.853950 1.412400 0.000000 4.139618 5.493774 4.423700 5.174999 7.905379 3.649954 2.767530 6.017650 2.495201 6.455681 2.409734 2.860172 1.409575 1.412078 2.480918 0.000000 5.725501 4.847438 7.138322 4.580415 1.433406 9.467096 10.688926 3.006298 9.532262 3.626948 6.520394 5.980029 7.915417 8.351665 7.056314 8.752334 0.000000 6.703165 5.871947 7.971249 5.442828 2.373121 10.824676 12.001897 4.378206 10.865426 4.563125 7.701284 7.276154 9.071627 9.658264 8.393146 9.985124 1.411323 0.000000 6.208824 5.426510 7.748591 5.125228 2.522047 8.800818 10.262423 2.945911 9.042484 4.398829 6.607571 5.793567 7.998683 8.016514 6.647277 8.631939 1.412571 2.471461 0.000000 7.951541 7.194351 9.257586 6.618183 3.683405 11.526911 12.860584 5.390921 11.685751 5.910218 8.810872 8.259607 10.185327 10.569975 9.262420 11.008917 2.430480 1.409940 2.845827 0.000000 7.543547 6.838767 9.068929 6.360963 3.775227 9.672134 11.272660 4.318543 10.031866 5.784019 7.882835 7.002221 9.253104 9.110628 7.732563 9.811733 2.421256 2.824683 1.414273 2.445816 0.000000 3.538793 2.408820 5.022862 2.925875 1.389824 7.838176 8.768197 1.245495 7.694637 1.419250 4.334699 3.974846 5.715436 6.393707 5.212429 6.632722 2.502342 3.696758 3.035776 4.915345 4.441577 0.000000 8.324250 7.614373 9.754495 7.020283 4.233175 11.005530 12.529707 5.371190 11.310269 6.427401 8.895182 8.144410 10.270983 10.327692 8.973916 10.934729 2.805263 2.449154 2.462388 1.415386 1.412957 5.219376 0.000000 2.970739 3.202361 4.498059 3.052804 4.285040 4.858227 5.793721 2.144292 4.683980 3.507481 2.185198 1.096185 3.474280 3.436442 2.190677 3.955882 4.939153 6.268140 4.716685 7.228808 5.947178 3.034648 7.095984 0.000000 2.913314 4.637208 2.490490 4.224897 7.371702 5.793072 4.862274 6.014449 4.684977 5.644446 2.176011 3.466607 1.094351 3.434582 3.947708 2.193660 8.444600 9.510722 8.680544 10.685762 9.962506 6.217065 10.894174 4.357768 0.000000 5.035680 5.483636 6.246452 5.354195 6.660535 2.424268 3.972140 4.353270 2.692246 5.990404 3.413687 2.189142 3.946098 2.172611 1.092710 3.458542 7.053646 8.420755 6.437650 9.164381 7.403062 5.457433 8.717210 2.550002 5.040096 0.000000 5.013572 6.430807 5.016917 6.109112 8.963907 3.969681 2.420097 7.105630 2.689816 7.448290 3.418343 3.952372 2.190781 2.172145 3.458513 1.092762 9.831060 11.048827 9.720095 12.078664 10.890177 7.695752 12.010432 5.048222 2.561032 4.340070 0.000000 3.350846 2.048557 4.297932 3.043188 2.321918 9.203319 9.711067 3.254563 8.810273 1.029832 4.861266 5.090043 6.034565 7.382755 6.464894 7.230229 3.745053 4.385584 4.779438 5.788457 6.087714 2.112682 6.518109 4.458582 6.178070 6.972991 8.183986 0.000000 6.647195 5.800678 7.754316 5.423247 2.536402 11.403659 12.419141 4.837331 11.335431 4.465406 7.876679 7.636786 9.206282 10.049889 8.853639 10.234007 2.168805 1.093809 3.450599 2.191386 3.918176 3.921329 3.450787 6.688220 9.527437 8.999216 11.272348 4.045887 0.000000 5.770836 5.013547 7.375074 4.874868 2.804297 7.776159 9.301156 2.266173 8.062350 4.198245 5.904112 4.952005 7.276161 7.092496 5.699514 7.799067 2.185326 3.459202 1.090544 3.936348 2.186439 2.783859 3.453322 3.872590 8.040868 5.422024 8.886608 4.795499 4.347123 0.000000 8.774080 8.038290 9.991203 7.403794 4.542281 12.589186 13.884764 6.418739 12.724869 6.723270 9.745348 9.264866 11.104089 11.587241 10.299914 11.976026 3.422863 2.169434 3.940671 1.094852 3.440793 5.848050 2.183250 8.251686 11.548947 10.229956 13.035959 6.471554 2.522718 5.031183 0.000000 8.111878 7.469737 9.682291 6.994704 4.677165 9.414455 11.167910 4.766597 9.905651 6.528652 8.214986 7.195043 9.547315 9.124699 7.740298 9.958762 3.413229 3.919872 2.166614 3.439440 1.095192 5.133427 2.178070 6.173256 10.339327 7.267337 11.021704 6.945855 5.013322 2.505303 4.348380 0.000000 9.370080 8.700501 10.800743 8.036751 5.327518 11.731283 13.337243 6.390381 12.107762 7.521190 9.882012 9.083005 11.244969 11.193297 9.836503 11.855957 3.900082 3.440947 3.451462 2.181240 2.179307 6.300285 1.094823 8.045296 11.891664 9.510741 12.924805 7.607095 4.359345 4.355582 2.517707 2.510794 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3887176 0.1034354 0.0858066</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= 240 240 240 240 240 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 13203 NPrTT= 68408 LenC2= 10323 LenP2D= 31939.</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= 258 RedAO= T EigKep= 6.28D-04 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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= 241 241 241 241 241 MxSgAt= 33 MxSgA2= 33.</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">-1532.87297264589</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.64366835909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.229304286805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.37913361908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.735465259993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.40264052056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023506901479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.64955204113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.246911520569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.66097160746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011419566330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.66771597572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006744368253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.67126790544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003551929720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.67152826163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000260356198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.67154977000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021508364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.67162032267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070552670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.67161759589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002726779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.67162107702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003481135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.67162102872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000048301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.67162110841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.67162112785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.67162113199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.67162113202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.67162113209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.67162113207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</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">-1533.67162113</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.530302129110e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.633681984035e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.554372785600e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=567072430.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221404 IEndB=      221404 NGot=   939524096 MDV=   381138527</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138527 LenY=   381071522</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  33411 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.48898789e+00 3.96551376e-01 4.89300038e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">16 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034131368 0.116707164 0.037869854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004604435 0.026263263 0.026099738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.082417505 -0.149045479 0.115327661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.115327820 -0.045076225 -0.171126963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002573840 -0.009965922 0.007842478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030347072 0.075471301 -0.051881081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.088009668 -0.015667615 0.035792314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037576226 0.030551655 -0.037493668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048880718 -0.050898408 0.013783432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030041618 0.024899300 0.008821619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040657023 0.038277284 -0.010051176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016214120 0.005858869 -0.010904062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004540869 -0.012950317 0.009764654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002044045 -0.004574013 0.002286212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003725998 0.007902584 -0.005966149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010850232 0.001007072 0.002272998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003084507 -0.002522980 0.011504510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000708864 0.000846686 -0.001280506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008410292 -0.001117806 -0.009295687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010307398 0.002709269 0.006073036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000202591 0.003480777 -0.008655198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033076433 -0.045931781 0.038521553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008528247 0.006392426 -0.004514881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005472953 -0.001682432 0.003233897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002014496 0.001308126 -0.001209765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001466386 -0.001966522 0.001610373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002013387 0.000992260 -0.001245426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008460723 -0.003904724 -0.007666777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000894196 -0.002053717 0.003243964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001376097 0.000592209 0.000207640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002889950 0.000660171 0.001641347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000420947 0.001011866 -0.002834388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003187037 0.002425663 -0.001771549</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.171126963</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.038089306</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.79265400010</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.79288917002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000235169917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.79288647305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002696966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.79288878689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002313839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.79293171019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042923298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.79292510148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006608705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.79293178952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006688032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.79293206295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000273439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.79293206237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.79293232158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000259215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.79293232967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.79293232984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.79293232983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.79293232994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</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">-1533.79293233</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.527740892959e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.499336674500e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.489601711911e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=567072430.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221404 IEndB=      221404 NGot=   939524096 MDV=   381138527</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138527 LenY=   381071522</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  33411 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="258">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="258">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="258">-88.288796 -18.858112 -18.854619 -18.818495 -18.818433 -18.802063 -18.800163 -18.797739 -14.229016 -14.137959 -10.099617 -10.001811 -10.001278 -9.995063 -9.966086 -9.964936 -9.963635 -9.961437 -9.934044 -9.932821 -9.931800 -9.931426 -9.928632 -7.882378 -5.903174 -5.900975 -5.897094 -1.128317 -1.077782 -1.039477 -0.987592 -0.983433 -0.973432 -0.903105 -0.847344 -0.819512 -0.791813 -0.774310 -0.736063 -0.707672 -0.702639 -0.691788 -0.629374 -0.619898 -0.608324 -0.589593 -0.572645 -0.559665 -0.532261 -0.520106 -0.499242 -0.486572 -0.478549 -0.477236 -0.474278 -0.469343 -0.454643 -0.446819 -0.443154 -0.434820 -0.424741 -0.422240 -0.416921 -0.413716 -0.402994 -0.398134 -0.385731 -0.372339 -0.367800 -0.358890 -0.345794 -0.343079 -0.330523 -0.320028 -0.292426 -0.288312 -0.288085 -0.280085 -0.278552 -0.273375 -0.272786 -0.271720 -0.263687 -0.255695 -0.252511 -0.250202 -0.234663 -0.179277 -0.157260 -0.093341 -0.090040 -0.069962 -0.062651 -0.055173 -0.038383 -0.026593 -0.007828 0.012371 0.039493 0.045494 0.056842 0.077817 0.078136 0.085339 0.094729 0.113651 0.121388 0.122042 0.126582 0.131666 0.135884 0.138383 0.150737 0.156342 0.173623 0.184851 0.193498 0.202558 0.203360 0.216188 0.222531 0.233844 0.240834 0.249930 0.250287 0.269373 0.274640 0.275527 0.291992 0.292946 0.294511 0.305437 0.307999 0.312035 0.315412 0.324333 0.325836 0.338181 0.344270 0.348472 0.355573 0.358289 0.360864 0.364850 0.367089 0.369700 0.375500 0.380450 0.386448 0.391443 0.397812 0.400627 0.407359 0.415456 0.435486 0.444641 0.446854 0.456787 0.461744 0.466922 0.478679 0.491997 0.516519 0.519176 0.523968 0.544101 0.555711 0.567074 0.573429 0.577022 0.582814 0.590718 0.599370 0.606341 0.619600 0.624014 0.634346 0.639088 0.647693 0.660477 0.669553 0.685641 0.690280 0.701876 0.709476 0.726776 0.732374 0.735223 0.764158 0.777575 0.794327 0.806380 0.816481 0.829982 0.840149 0.852248 0.861253 0.876630 0.879552 0.887314 0.890633 0.904124 0.926843 0.940823 0.957268 0.972466 0.988533 0.999945 1.017025 1.028090 1.037263 1.074263 1.103508 1.135264 1.173297 1.186405 1.251174 1.261303 1.289810 1.324400 1.343415 1.363901 1.374171 1.438058 1.473106 1.479768 1.529085 1.652346 1.680254 1.700389 1.729339 5.038205 5.058678 5.153395 7.329149 22.215878 22.248364 22.325352 22.487837 22.497983 22.526066 22.530110 22.575765 22.602368 22.643948 22.664937 22.732169 22.742928 31.322805 31.364361 41.355053 41.400403 41.430749 41.456698 41.478393 41.498140 41.537356 191.562931</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="258">121.097480 29.114884 29.118851 29.116573 29.116844 29.116680 29.119261 29.118825 22.046785 22.045657 15.958825 15.954906 15.957570 15.953660 15.954450 15.954308 15.954398 15.953734 15.954526 15.956178 15.955862 15.954679 15.956138 18.403398 17.464587 17.470617 17.477265 2.501247 2.405070 2.612353 2.804734 2.659329 2.819965 2.875166 1.584681 1.946783 1.899015 1.891981 1.650836 1.800195 1.713867 2.248666 2.385203 2.253144 1.547466 1.576660 1.583777 1.705188 1.566973 2.048923 2.038862 1.709387 1.795200 2.263238 1.319907 1.763569 1.908302 2.245817 1.462994 1.426131 1.634618 1.988764 2.326059 1.533177 1.240611 1.866498 1.352104 1.814377 1.709510 1.477064 1.890386 1.604143 1.496130 1.782278 1.814634 1.966498 2.147016 1.733517 2.243335 2.385881 2.357140 2.238950 2.371247 2.592165 1.311873 1.929125 1.801769 2.898019 2.483488 2.553703 1.446020 1.928140 1.391743 2.645863 2.190445 2.789578 2.828304 2.933112 2.901108 1.665450 1.937619 1.830306 2.441003 1.967018 1.819020 1.223130 1.318998 1.565603 1.788547 1.496994 2.045885 2.168109 1.780410 2.119913 1.277030 1.736163 1.782965 1.452384 1.956311 2.079950 1.816576 1.350184 1.690012 1.529473 1.410758 1.456807 1.754349 1.378942 1.736401 1.489766 1.474717 1.303957 1.706396 1.593845 1.701186 1.621401 1.733576 1.773334 1.791491 1.601484 1.679164 1.990174 2.042580 2.035862 1.799828 2.152165 1.623119 2.003036 2.090117 1.774450 1.980079 2.194250 2.334137 1.929429 2.186877 1.889720 1.787961 2.372285 1.923060 2.259928 2.843511 2.307151 2.230337 2.415932 2.624746 2.306052 2.227320 3.459121 2.616511 2.286662 2.434262 2.647431 2.632484 2.273535 2.229269 2.040399 2.167153 2.433648 2.517810 2.639931 2.470076 2.926209 2.420720 2.521638 2.483654 2.538953 2.730390 2.521786 2.601242 2.668407 2.761866 2.859137 2.560949 2.528664 2.671028 2.564870 2.749337 2.745143 2.810829 2.816737 2.926562 2.866614 2.890730 2.868346 3.000575 2.964685 3.003133 2.885834 3.004029 2.928284 3.021974 2.914902 2.641931 3.177211 2.705984 2.676272 2.718236 2.785370 3.299976 3.316716 3.905200 4.233246 3.373218 3.254639 3.303247 4.205295 4.835671 5.160928 5.334693 5.010195 5.348268 13.832854 13.873339 13.865943 29.713466 57.408696 57.407801 57.395082 57.409565 57.406183 57.407037 57.406197 57.395760 57.393033 57.395610 57.396840 57.384796 57.381551 80.066895 80.071641 105.857817 105.854886 105.851676 105.843801 105.845059 105.844851 105.838539 495.314871</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.527740892959D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8845.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-24T06:01:50.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S O O O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">1.153296 -0.368435 -0.519739 -0.494339 -0.303036 -0.169376 -0.171423 -0.210172 0.040765 -0.259991 -0.126569 -0.123022 -0.238947 0.377830 -0.363888 -0.336961 0.384850 -0.398589 -0.325893 -0.191986 -0.211321 0.301306 -0.245979 0.314052 0.290485 0.296917 0.296641 0.342215 0.263767 0.285242 0.238061 0.237125 0.237116</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-18.80206 -18.80016 -18.79774 -14.22902 -14.13796 -10.09962 -10.00181 -10.00128 -9.99506 -9.96609 -9.96494 -9.96363 -9.96144 -9.93404 -9.93282 -9.93180 -9.93143 -9.92863 -7.88238 -5.90317 -5.90097 -5.89709 -1.12832 -1.07778 -1.03948 -0.98759 -0.98343 -0.97343 -0.90311 -0.84734 -0.81951 -0.79181 -0.77431 -0.73606 -0.70767 -0.70264 -0.69179 -0.62937 -0.61990 -0.60832 -0.58959 -0.57265 -0.55967 -0.53226 -0.52011 -0.49924 -0.48657 -0.47855 -0.47724 -0.47428 -0.46934 -0.45464 -0.44682 -0.44315 -0.43482 -0.42474 -0.42224 -0.41692 -0.41372 -0.40299 -0.39813 -0.38573 -0.37234 -0.36780 -0.35889 -0.34579 -0.34308 -0.33052 -0.32003 -0.29243 -0.28831 -0.28808 -0.28008 -0.27855 -0.27338 -0.27279 -0.27172 -0.26369 -0.25570 -0.25251 -0.25020 -0.23466</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.17928 -0.15726 -0.09334 -0.09004 -0.06996 -0.06265 -0.05517 -0.03838 -0.02659 -0.00783 0.01237 0.03949 0.04549 0.05684 0.07782 0.07814 0.08534 0.09473 0.11365 0.12139 0.12204 0.12658 0.13167 0.13588 0.13838 0.15074 0.15634 0.17362 0.18485 0.19350 0.20256 0.20336 0.21619 0.22253 0.23384 0.24083 0.24993 0.25029 0.26937 0.27464 0.27553 0.29199 0.29295 0.29451 0.30544 0.30800 0.31203 0.31541 0.32433 0.32584 0.33818 0.34427 0.34847 0.35557 0.35829 0.36086 0.36485 0.36709 0.36970 0.37550 0.38045 0.38645 0.39144 0.39781 0.40063 0.40736 0.41546 0.43549 0.44464 0.44685 0.45679 0.46174 0.46692 0.47868 0.49200 0.51652 0.51918 0.52397 0.54410 0.55571 0.56707 0.57343 0.57702 0.58281 0.59072 0.59937 0.60634 0.61960 0.62401 0.63435 0.63909 0.64769 0.66048 0.66955 0.68564 0.69028 0.70188 0.70948 0.72678 0.73237 0.73522 0.76416 0.77758 0.79433 0.80638 0.81648 0.82998 0.84015 0.85225 0.86125 0.87663 0.87955 0.88731 0.89063 0.90412 0.92684 0.94082 0.95727 0.97247 0.98853 0.99994 1.01702 1.02809 1.03726 1.07426 1.10351 1.13526 1.17330 1.18640 1.25117 1.26130 1.28981 1.32440 1.34341 1.36390 1.37417 1.43806 1.47311 1.47977 1.52908 1.65235 1.68025 1.70039 1.72934 5.03820 5.05868 5.15340 7.32915 22.21588 22.24836 22.32535 22.48784 22.49798 22.52607 22.53011 22.57576 22.60237 22.64395 22.66494 22.73217 22.74293 31.32280 31.36436 41.35505 41.40040 41.43075 41.45670 41.47839 41.49814 41.53736 191.56293</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="258">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="258">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="258">-88.28880 -18.85811 -18.85462 -18.81850 -18.81843 -18.80206 -18.80016 -18.79774 -14.22902 -14.13796 -10.09962 -10.00181 -10.00128 -9.99506 -9.96609 -9.96494 -9.96363 -9.96144 -9.93404 -9.93282 -9.93180 -9.93143 -9.92863 -7.88238 -5.90317 -5.90097 -5.89709 -1.12832 -1.07778 -1.03948 -0.98759 -0.98343 -0.97343 -0.90311 -0.84734 -0.81951 -0.79181 -0.77431 -0.73606 -0.70767 -0.70264 -0.69179 -0.62937 -0.61990 -0.60832 -0.58959 -0.57265 -0.55967 -0.53226 -0.52011 -0.49924 -0.48657 -0.47855 -0.47724 -0.47428 -0.46934 -0.45464 -0.44682 -0.44315 -0.43482 -0.42474 -0.42224 -0.41692 -0.41372 -0.40299 -0.39813 -0.38573 -0.37234 -0.36780 -0.35889 -0.34579 -0.34308 -0.33052 -0.32003 -0.29243 -0.28831 -0.28808 -0.28008 -0.27855 -0.27338 -0.27279 -0.27172 -0.26369 -0.25570 -0.25251 -0.25020 -0.23466 -0.17928 -0.15726 -0.09334 -0.09004 -0.06996 -0.06265 -0.05517 -0.03838 -0.02659 -0.00783 0.01237 0.03949 0.04549 0.05684 0.07782 0.07814 0.08534 0.09473 0.11365 0.12139 0.12204 0.12658 0.13167 0.13588 0.13838 0.15074 0.15634 0.17362 0.18485 0.19350 0.20256 0.20336 0.21619 0.22253 0.23384 0.24083 0.24993 0.25029 0.26937 0.27464 0.27553 0.29199 0.29295 0.29451 0.30544 0.30800 0.31203 0.31541 0.32433 0.32584 0.33818 0.34427 0.34847 0.35557 0.35829 0.36086 0.36485 0.36709 0.36970 0.37550 0.38045 0.38645 0.39144 0.39781 0.40063 0.40736 0.41546 0.43549 0.44464 0.44685 0.45679 0.46174 0.46692 0.47868 0.49200 0.51652 0.51918 0.52397 0.54410 0.55571 0.56707 0.57343 0.57702 0.58281 0.59072 0.59937 0.60634 0.61960 0.62401 0.63435 0.63909 0.64769 0.66048 0.66955 0.68564 0.69028 0.70188 0.70948 0.72678 0.73237 0.73522 0.76416 0.77758 0.79433 0.80638 0.81648 0.82998 0.84015 0.85225 0.86125 0.87663 0.87955 0.88731 0.89063 0.90412 0.92684 0.94082 0.95727 0.97247 0.98853 0.99994 1.01702 1.02809 1.03726 1.07426 1.10351 1.13526 1.17330 1.18640 1.25117 1.26130 1.28981 1.32440 1.34341 1.36390 1.37417 1.43806 1.47311 1.47977 1.52908 1.65235 1.68025 1.70039 1.72934 5.03820 5.05868 5.15340 7.32915 22.21588 22.24836 22.32535 22.48784 22.49798 22.52607 22.53011 22.57576 22.60237 22.64395 22.66494 22.73217 22.74293 31.32280 31.36436 41.35505 41.40040 41.43075 41.45670 41.47839 41.49814 41.53736 191.56293</array>
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                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="258">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="258">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S O O O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.907907 -0.223983 -0.506832 -0.509482 -0.309907 -0.194041 -0.194746 -0.241882 0.027385 -0.237126 -0.115984 -0.178272 -0.196444 0.399219 -0.350886 -0.333600 0.391085 -0.388816 -0.317778 -0.190843 -0.203063 0.356495 -0.240643 0.333635 0.302728 0.298553 0.299551 0.352433 0.259527 0.295080 0.238243 0.235654 0.236830</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.23870703e+00 2.52605804e-01 3.71202881e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.6902 0.6421 0.9435</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8035</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.4840 -6.8345 -1.0148</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.9093 -10.1743 -0.7350 12.4840 -6.8345 -1.0148</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">319.2535 113.6106 -48.8247 48.1787 -65.7662 26.2170 35.7064 17.4557 -28.5303 -66.4125</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11780.7151 -2453.8319 -1249.4820 182.6347 -1006.6990 -338.7786 594.8340 -309.9938 526.9565 -2389.3499 -2271.0354 -589.3619 162.2788 -174.1150 -102.7109</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">-1533.7929323</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.854E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.229E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.1107848,-7.5643211,-0.5464637,9.2815786,-5.0812595,-0.754443</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H10N2O7S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.238707 0.2526058 0.3712029</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.87439628"
                        y3="-2.25954803"
                        z3="1.02768531">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000031219 0.000021740 0.000025048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001415 -0.000011428 0.000016963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000001976 -0.000012873 0.000014343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000049385 -0.000005848 -0.000047940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000403 0.000017928 -0.000006748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000195 -0.000019559 0.000013198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000022084 0.000001621 0.000007927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000004910 0.000014164 -0.000006752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000030097 0.000020684 -0.000004817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001567 -0.000017405 0.000010628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000007966 0.000007074 -0.000016141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000009028 -0.000006260 0.000002614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002503 -0.000002988 -0.000004283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004697 -0.000006991 0.000005681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002316 -0.000000720 0.000004781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004253 0.000002784 -0.000001763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000014817 -0.000002825 0.000013246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000021759 0.000010177 -0.000014024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001460 -0.000010214 0.000003194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000007856 -0.000014517 0.000000063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000006423 -0.000000424 -0.000007983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000024298 -0.000004863 -0.000013049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000009087 0.000015583 0.000002434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000948 0.000001387 0.000001899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000911 -0.000001968 0.000000777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000480 0.000001413 0.000004310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000436 -0.000004395 0.000003564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000004841 -0.000007037 -0.000005567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002369 0.000000060 -0.000001739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000004113 0.000002150 0.000003749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000089 0.000005154 -0.000003930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000003365 0.000004264 0.000002118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002869 0.000004130 -0.000001799</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.12533192"
                        y3="-1.04330471"
                        z3="2.61953555"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.61843649"
                        y3="-3.65680832"
                        z3="1.43130207"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.44278508"
                        y3="-2.27519905"
                        z3="0.04644902"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.24212952"
                        y3="-0.31471813"
                        z3="1.1718438"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.84839468"
                        y3="2.53181586"
                        z3="-1.77180471"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-6.39398526"
                        y3="0.88737243"
                        z3="-1.43791252"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.18926413"
                        y3="0.81981288"
                        z3="0.75000673"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-5.19549677"
                        y3="1.35795928"
                        z3="-1.36709286"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.40994786"
                        y3="-0.99678766"
                        z3="2.25237039"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.19850934"
                        y3="-1.12028414"
                        z3="0.29591422"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.81898786"
                        y3="0.16248152"
                        z3="-0.13309728"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.50788986"
                        y3="-1.62875168"
                        z3="0.23033144"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.1401732"
                        y3="0.48523563"
                        z3="-0.77801529"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.82184934"
                        y3="0.98431289"
                        z3="-0.68959961"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.50418385"
                        y3="-0.80296718"
                        z3="-0.32857815"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.1380156"
                        y3="0.41696151"
                        z3="0.32527067"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.43879366"
                        y3="-0.1296421"
                        z3="0.29314323"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.79261473"
                        y3="1.5778239"
                        z3="-0.40167792"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.42587928"
                        y3="0.50230383"
                        z3="-0.4905899"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.79972139"
                        y3="2.19404777"
                        z3="-1.18024911"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.88230601"
                        y3="-0.05729521"
                        z3="1.29921698"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.10972192"
                        y3="1.66693161"
                        z3="-1.23018721"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.78779221"
                        y3="0.5177262"
                        z3="-0.0232856"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.73073381"
                        y3="-2.63609239"
                        z3="0.59531088"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.59937751"
                        y3="1.99365229"
                        z3="-1.04422114"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.5409769"
                        y3="-1.13584122"
                        z3="-0.42014462"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.05293593"
                        y3="-1.73514198"
                        z3="2.57167087"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.65656163"
                        y3="-1.03169809"
                        z3="0.87218647"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.78042405"
                        y3="1.98240582"
                        z3="-0.36897765"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.4373315"
                        y3="0.08445311"
                        z3="-0.52322409"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.54923162"
                        y3="3.094122"
                        z3="-1.75170963"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.87668553"
                        y3="2.15636135"
                        z3="-1.83917236"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.21329999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H6NO3.C6H4NO4S/c9-7(8-10)11-6-4-2-1-3-5-6;8-7(9)5-1-3-6(4-2-5)12(10)11/h1-5,8H;1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,20,21,18,19,17,22,10,8,2,5;15,16,12,13,14,11,9,6,7,3,4,1/E:(2,3)(4,5);(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:33S3O1O1O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;;;;;s6s7;s2;s1;s11;s11;s9;s12s14;s13s14;s5;s17;s17;s18;s19;s5s8s10;s20s21;s12;s13;s15;s16;s10;s18;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000280976</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-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:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H10N2O7S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.8744"
                        y3="-2.25955"
                        z3="1.02768"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.12533"
                        y3="-1.0433"
                        z3="2.61954"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.61844"
                        y3="-3.65681"
                        z3="1.4313"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.44279"
                        y3="-2.2752"
                        z3="0.04645"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.24213"
                        y3="-0.31472"
                        z3="1.17184"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.8484"
                        y3="2.53182"
                        z3="-1.77181"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-6.39398"
                        y3="0.88737"
                        z3="-1.43791"/>
                  <atom elementType="O"
                        id="a8"
                        x3="1.18926"
                        y3="0.81981"
                        z3="0.75001"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-5.1955"
                        y3="1.35796"
                        z3="-1.36709"/>
                  <atom elementType="N"
                        id="a10"
                        x3="1.40995"
                        y3="-0.99679"
                        z3="2.25237"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.19851"
                        y3="-1.12028"
                        z3="0.29591"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.81899"
                        y3="0.16248"
                        z3="-0.1331"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.50789"
                        y3="-1.62875"
                        z3="0.23033"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.14017"
                        y3="0.48524"
                        z3="-0.77802"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.82185"
                        y3="0.98431"
                        z3="-0.6896"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.50418"
                        y3="-0.80297"
                        z3="-0.32858"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.13802"
                        y3="0.41696"
                        z3="0.32527"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.43879"
                        y3="-0.12964"
                        z3="0.29314"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.79262"
                        y3="1.57782"
                        z3="-0.40168"/>
                  <atom elementType="C"
                        id="a20"
                        x3="6.42588"
                        y3="0.5023"
                        z3="-0.49059"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.79972"
                        y3="2.19405"
                        z3="-1.18025"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.88231"
                        y3="-0.0573"
                        z3="1.29922"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.10972"
                        y3="1.66693"
                        z3="-1.23019"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.78779"
                        y3="0.51773"
                        z3="-0.02329"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.73073"
                        y3="-2.63609"
                        z3="0.59531"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.59938"
                        y3="1.99365"
                        z3="-1.04422"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.54098"
                        y3="-1.13584"
                        z3="-0.42015"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.05294"
                        y3="-1.73514"
                        z3="2.57167"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.65656"
                        y3="-1.0317"
                        z3="0.87219"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.78042"
                        y3="1.98241"
                        z3="-0.36898"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.43733"
                        y3="0.08445"
                        z3="-0.52322"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.54923"
                        y3="3.09412"
                        z3="-1.75171"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.87669"
                        y3="2.15636"
                        z3="-1.83917"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
               </bondArray>
               <formula concise="C13H10N2O7S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">328.21329999999983</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/C7H6NO3.C6H4NO4S/c9-7(8-10)11-6-4-2-1-3-5-6;8-7(9)5-1-3-6(4-2-5)12(10)11/h1-5,8H;1-4H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,20,21,18,19,17,22,10,8,2,5;15,16,12,13,14,11,9,6,7,3,4,1/E:(2,3)(4,5);(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:33S3O1O1O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;;;;;s6s7;s2;s1;s11;s11;s9;s12s14;s13s14;s5;s17;s17;s18;s19;s5s8s10;s20s21;s12;s13;s15;s16;s10;s18;s19;s20;s21;s23;/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-15413.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=000280976-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">000280976</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">32 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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="33">0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000159 0.000046 0.085668 0.029786</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">-1.497757e-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">1948.2011178553</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">604</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">87</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">87</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.874396"
                                 y3="-2.259548"
                                 z3="1.027685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.125332"
                                 y3="-1.043305"
                                 z3="2.619536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.618436"
                                 y3="-3.656808"
                                 z3="1.431302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.442785"
                                 y3="-2.275199"
                                 z3="0.046449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.24213"
                                 y3="-0.314718"
                                 z3="1.171844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.848395"
                                 y3="2.531816"
                                 z3="-1.771805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.393985"
                                 y3="0.887372"
                                 z3="-1.437913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.189264"
                                 y3="0.819813"
                                 z3="0.750007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.195497"
                                 y3="1.357959"
                                 z3="-1.367093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.409948"
                                 y3="-0.996788"
                                 z3="2.25237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.198509"
                                 y3="-1.120284"
                                 z3="0.295914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.818988"
                                 y3="0.162482"
                                 z3="-0.133097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.50789"
                                 y3="-1.628752"
                                 z3="0.230331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.140173"
                                 y3="0.485236"
                                 z3="-0.778015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.821849"
                                 y3="0.984313"
                                 z3="-0.6896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.504184"
                                 y3="-0.802967"
                                 z3="-0.328578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.138016"
                                 y3="0.416962"
                                 z3="0.325271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.438794"
                                 y3="-0.129642"
                                 z3="0.293143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.792615"
                                 y3="1.577824"
                                 z3="-0.401678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.425879"
                                 y3="0.502304"
                                 z3="-0.49059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.799721"
                                 y3="2.194048"
                                 z3="-1.180249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.882306"
                                 y3="-0.057295"
                                 z3="1.299217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.109722"
                                 y3="1.666932"
                                 z3="-1.230187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.787792"
                                 y3="0.517726"
                                 z3="-0.023286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.730734"
                                 y3="-2.636092"
                                 z3="0.595311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.599378"
                                 y3="1.993652"
                                 z3="-1.044221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.540977"
                                 y3="-1.135841"
                                 z3="-0.420145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.052936"
                                 y3="-1.735142"
                                 z3="2.571671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.656562"
                                 y3="-1.031698"
                                 z3="0.872186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.780424"
                                 y3="1.982406"
                                 z3="-0.368978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.437332"
                                 y3="0.084453"
                                 z3="-0.523224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.549232"
                                 y3="3.094122"
                                 z3="-1.75171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.876686"
                                 y3="2.156361"
                                 z3="-1.839172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H10N2O7S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.21329999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6NO3.C6H4NO4S/c9-7(8-10)11-6-4-2-1-3-5-6;8-7(9)5-1-3-6(4-2-5)12(10)11/h1-5,8H;1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,20,21,18,19,17,22,10,8,2,5;15,16,12,13,14,11,9,6,7,3,4,1/E:(2,3)(4,5);(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:33S3O1O1O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;;;;;s6s7;s2;s1;s11;s11;s9;s12s14;s13s14;s5;s17;s17;s18;s19;s5s8s10;s20s21;s12;s13;s15;s16;s10;s18;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.238904 0.000000 1.633658 3.359021 0.000000 1.642570 2.870386 2.841706 0.000000 4.555100 3.512987 5.904404 3.598101 0.000000 6.825466 7.536798 7.680599 7.376315 9.067768 0.000000 6.815287 7.917822 7.189425 7.677670 10.055375 2.281344 0.000000 3.717292 2.845751 5.327990 3.260571 2.383142 6.763417 7.892859 0.000000 6.123172 7.068982 6.765668 6.854791 8.968701 1.289268 1.289512 6.748102 0.000000 2.883166 1.336867 4.113511 2.726871 2.233752 8.234797 8.835701 2.367665 7.891594 0.000000 1.893855 3.287154 2.838934 2.893526 5.569268 4.963385 4.963754 3.930290 4.229565 4.106572 0.000000 2.847086 3.579286 4.132135 3.330187 5.248381 4.180480 4.812339 3.203363 3.788499 4.178563 1.404840 0.000000 2.822936 4.387636 3.020824 4.007435 6.940886 4.807892 4.176537 5.322480 3.784207 5.354732 1.406172 2.488572 0.000000 4.632461 5.663420 5.328862 5.413247 7.677257 2.382790 2.382614 5.554250 1.490761 6.494880 2.738809 2.430636 2.426003 0.000000 4.155030 4.873140 5.242750 4.671619 6.474897 2.769986 3.650962 4.264804 2.496560 5.521599 2.406059 1.410968 2.853951 1.412400 0.000000 4.139618 5.493774 4.423701 5.174999 7.905380 3.649954 2.767529 6.017650 2.495201 6.455681 2.409734 2.860172 1.409575 1.412078 2.480919 0.000000 5.725501 4.847439 7.138322 4.580415 1.433406 9.467097 10.688926 3.006298 9.532263 3.626948 6.520394 5.980030 7.915418 8.351665 7.056314 8.752335 0.000000 6.703165 5.871947 7.971248 5.442828 2.373121 10.824677 12.001897 4.378207 10.865426 4.563125 7.701284 7.276154 9.071628 9.658264 8.393146 9.985125 1.411323 0.000000 6.208824 5.426510 7.748591 5.125228 2.522047 8.800818 10.262423 2.945912 9.042484 4.398829 6.607571 5.793567 7.998684 8.016514 6.647277 8.631940 1.412571 2.471461 0.000000 7.951541 7.194351 9.257585 6.618183 3.683405 11.526911 12.860584 5.390921 11.685751 5.910217 8.810871 8.259607 10.185327 10.569974 9.262419 11.008917 2.430479 1.409940 2.845826 0.000000 7.543546 6.838767 9.068928 6.360963 3.775227 9.672134 11.272659 4.318543 10.031866 5.784018 7.882834 7.002221 9.253104 9.110628 7.732563 9.811732 2.421256 2.824683 1.414273 2.445816 0.000000 3.538793 2.408820 5.022861 2.925875 1.389824 7.838176 8.768196 1.245495 7.694638 1.419250 4.334699 3.974846 5.715436 6.393707 5.212429 6.632722 2.502343 3.696759 3.035776 4.915345 4.441577 0.000000 8.324250 7.614373 9.754494 7.020283 4.233175 11.005531 12.529707 5.371190 11.310269 6.427401 8.895182 8.144410 10.270984 10.327692 8.973916 10.934729 2.805263 2.449154 2.462388 1.415386 1.412957 5.219376 0.000000 2.970739 3.202362 4.498058 3.052804 4.285040 4.858227 5.793721 2.144292 4.683980 3.507481 2.185197 1.096185 3.474280 3.436441 2.190677 3.955882 4.939153 6.268141 4.716685 7.228808 5.947178 3.034648 7.095984 0.000000 2.913314 4.637208 2.490491 4.224897 7.371703 5.793071 4.862274 6.014448 4.684976 5.644446 2.176011 3.466607 1.094351 3.434582 3.947708 2.193660 8.444601 9.510722 8.680545 10.685761 9.962506 6.217065 10.894174 4.357768 0.000000 5.035679 5.483636 6.246452 5.354195 6.660535 2.424268 3.972139 4.353270 2.692245 5.990404 3.413686 2.189141 3.946098 2.172610 1.092710 3.458541 7.053647 8.420756 6.437651 9.164382 7.403062 5.457433 8.717210 2.550002 5.040095 0.000000 5.013572 6.430807 5.016917 6.109112 8.963908 3.969680 2.420096 7.105630 2.689815 7.448290 3.418344 3.952372 2.190781 2.172145 3.458514 1.092762 9.831060 11.048827 9.720096 12.078664 10.890177 7.695752 12.010433 5.048222 2.561032 4.340069 0.000000 3.350846 2.048557 4.297931 3.043188 2.321918 9.203319 9.711067 3.254564 8.810273 1.029832 4.861266 5.090043 6.034565 7.382755 6.464894 7.230229 3.745053 4.385585 4.779438 5.788457 6.087714 2.112682 6.518109 4.458582 6.178070 6.972991 8.183987 0.000000 6.647195 5.800679 7.754316 5.423247 2.536402 11.403659 12.419141 4.837331 11.335432 4.465407 7.876679 7.636786 9.206282 10.049889 8.853639 10.234008 2.168805 1.093809 3.450599 2.191385 3.918176 3.921329 3.450787 6.688220 9.527438 8.999217 11.272349 4.045887 0.000000 5.770836 5.013547 7.375074 4.874868 2.804297 7.776159 9.301156 2.266173 8.062350 4.198246 5.904112 4.952005 7.276162 7.092495 5.699513 7.799067 2.185327 3.459203 1.090544 3.936348 2.186439 2.783859 3.453322 3.872590 8.040868 5.422024 8.886608 4.795500 4.347123 0.000000 8.774080 8.038291 9.991203 7.403794 4.542281 12.589187 13.884764 6.418740 12.724869 6.723270 9.745348 9.264866 11.104089 11.587242 10.299914 11.976026 3.422863 2.169434 3.940672 1.094852 3.440794 5.848051 2.183251 8.251686 11.548947 10.229957 13.035960 6.471555 2.522718 5.031184 0.000000 8.111878 7.469738 9.682291 6.994704 4.677165 9.414456 11.167910 4.766598 9.905652 6.528653 8.214986 7.195043 9.547316 9.124699 7.740298 9.958762 3.413229 3.919872 2.166614 3.439440 1.095192 5.133428 2.178069 6.173256 10.339328 7.267338 11.021704 6.945855 5.013322 2.505303 4.348380 0.000000 9.370080 8.700501 10.800742 8.036751 5.327518 11.731284 13.337243 6.390382 12.107762 7.521189 9.882012 9.083006 11.244970 11.193297 9.836503 11.855957 3.900082 3.440946 3.451462 2.181239 2.179308 6.300285 1.094823 8.045296 11.891664 9.510742 12.924805 7.607095 4.359345 4.355582 2.517706 2.510794 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H10N2O7S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.895469"
                                 y3="-2.222748"
                                 z3="-0.335866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.276867"
                                 y3="-2.085114"
                                 z3="1.566601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.685056"
                                 y3="-3.606912"
                                 z3="-0.695703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.347901"
                                 y3="-1.708707"
                                 z3="-1.278112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.321271"
                                 y3="-0.707105"
                                 z3="0.483193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.785751"
                                 y3="3.350422"
                                 z3="0.290599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-6.392095"
                                 y3="1.803972"
                                 z3="-0.191767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="1.309216"
                                 y3="0.48926"
                                 z3="0.930086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.167662"
                                 y3="2.14943"
                                 z3="0.018618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="1.533645"
                                 y3="-1.855184"
                                 z3="1.173088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.202772"
                                 y3="-0.858384"
                                 z3="-0.208761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.784298"
                                 y3="0.446775"
                                 z3="0.099483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.539376"
                                 y3="-1.237529"
                                 z3="-0.425696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.123403"
                                 y3="1.088331"
                                 z3="-0.058577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.776826"
                                 y3="1.447042"
                                 z3="0.171492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.525313"
                                 y3="-0.232688"
                                 z3="-0.354115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.195126"
                                 y3="0.361693"
                                 z3="0.097572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.458759"
                                 y3="-0.088228"
                                 z3="-0.341331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.864242"
                                 y3="1.73378"
                                 z3="0.154577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="6.422353"
                                 y3="0.861993"
                                 z3="-0.736927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.847277"
                                 y3="2.667862"
                                 z3="-0.247042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.989606"
                                 y3="-0.550817"
                                 z3="0.849055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.11993"
                                 y3="2.243929"
                                 z3="-0.690982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.730112"
                                 y3="0.675697"
                                 z3="0.294185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.79116"
                                 y3="-2.278429"
                                 z3="-0.650941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.524588"
                                 y3="2.483943"
                                 z3="0.406495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.58259"
                                 y3="-0.452845"
                                 z3="-0.520921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.155864"
                                 y3="-2.652848"
                                 z3="0.980397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.666423"
                                 y3="-1.161777"
                                 z3="-0.369376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.880353"
                                 y3="2.062302"
                                 z3="0.491214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.404786"
                                 y3="0.52234"
                                 z3="-1.080677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.607435"
                                 y3="3.735858"
                                 z3="-0.210885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.868553"
                                 y3="2.980931"
                                 z3="-0.999249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a23 a33" order="S"/>
                        </bondArray>
                        <formula concise="C13H10N2O7S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">328.21329999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6NO3.C6H4NO4S/c9-7(8-10)11-6-4-2-1-3-5-6;8-7(9)5-1-3-6(4-2-5)12(10)11/h1-5,8H;1-4H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,20,21,18,19,17,22,10,8,2,5;15,16,12,13,14,11,9,6,7,3,4,1/E:(2,3)(4,5);(1,2)(3,4)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,10.1;1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.1,10.1,11.1,12.3/rA:33S3O1O1O1OO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;s1;;;;;s6s7;s2;s1;s11;s11;s9;s12s14;s13s14;s5;s17;s17;s18;s19;s5s8s10;s20s21;s12;s13;s15;s16;s10;s18;s19;s20;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3887176 0.1034354 0.0858066</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= 13203 NPrTT= 68408 LenC2= 10323 LenP2D= 31939.</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= 258 RedAO= T EigKep= 6.28D-04 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</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= 241 241 241 241 241 MxSgAt= 33 MxSgA2= 33.</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">-1532.94899679494</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.04603792886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097041133914</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1521.86357596725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">11.182461961605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.92392280683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-11.060346839581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1531.52948221209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.394440594738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.69249400029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.163011788198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.48031405058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.212179949710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.70136414381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.221050093225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.78682199198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.085457848179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.78589321617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000928775813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.79249323026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006600014087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.79275431072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000261080465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.79282643238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000072121659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.79283828452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011852141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.79290569353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067409001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.79286717352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000038520009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.79290557821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038404693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.79290709016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001511950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.79290716408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.79290727374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.79290732679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.79290732949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.79290732980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.79290733007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.79290733007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-1533.79290733</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.527741039172e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.499337177138e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.489602112780e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=567072850.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221824 IEndB=      221824 NGot=   939524096 MDV=   381138107</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138107 LenY=   381071102</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  33411 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 939523504 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=566861168.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.49D-14 1.00D-09 XBig12= 2.07D+03 3.56D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.49D-14 1.00D-09 XBig12= 1.48D+03 5.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.49D-14 1.00D-09 XBig12= 5.09D+00 3.72D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.49D-14 1.00D-09 XBig12= 8.55D-03 8.64D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">94 vectors produced by pass 4 Test12= 1.49D-14 1.00D-09 XBig12= 3.32D-06 1.28D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 5 Test12= 1.49D-14 1.00D-09 XBig12= 2.31D-10 2.12D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.49D-14 1.00D-09 XBig12= 4.18D-14 2.67D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.46D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 522 with 102 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 252.70 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">404.565 23.465 243.292 4.408 10.259 110.234</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">872.100 159.272 604.051 111.740 81.392 343.297</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">PT2692.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-24T06:13:13.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-88.28879 -18.85811 -18.85462 -18.81849 -18.81843 -18.80206 -18.80016 -18.79774 -14.22901 -14.13796 -10.09961 -10.00179 -10.00128 -9.99505 -9.96608 -9.96493 -9.96363 -9.96143 -9.93405 -9.93282 -9.93180 -9.93143 -9.92863 -7.88237 -5.90317 -5.90097 -5.89709 -1.12831 -1.07778 -1.03948 -0.98759 -0.98343 -0.97343 -0.90310 -0.84734 -0.81951 -0.79181 -0.77430 -0.73606 -0.70767 -0.70264 -0.69178 -0.62937 -0.61990 -0.60832 -0.58959 -0.57265 -0.55966 -0.53226 -0.52010 -0.49924 -0.48657 -0.47854 -0.47723 -0.47428 -0.46934 -0.45464 -0.44681 -0.44315 -0.43482 -0.42474 -0.42224 -0.41692 -0.41372 -0.40300 -0.39813 -0.38572 -0.37234 -0.36780 -0.35888 -0.34579 -0.34308 -0.33052 -0.32003 -0.29242 -0.28831 -0.28808 -0.28008 -0.27856 -0.27337 -0.27279 -0.27172 -0.26368 -0.25569 -0.25251 -0.25020 -0.23466</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.17927 -0.15726 -0.09333 -0.09003 -0.06996 -0.06265 -0.05517 -0.03838 -0.02657 -0.00783 0.01238 0.03950 0.04549 0.05685 0.07781 0.07814 0.08534 0.09473 0.11365 0.12139 0.12204 0.12658 0.13167 0.13589 0.13839 0.15074 0.15635 0.17362 0.18491 0.19350 0.20255 0.20332 0.21618 0.22256 0.23386 0.24090 0.24994 0.25032 0.26940 0.27465 0.27562 0.29200 0.29301 0.29452 0.30549 0.30800 0.31202 0.31541 0.32434 0.32586 0.33820 0.34428 0.34851 0.35558 0.35828 0.36088 0.36486 0.36711 0.36971 0.37549 0.38047 0.38648 0.39142 0.39782 0.40064 0.40738 0.41547 0.43549 0.44465 0.44684 0.45678 0.46174 0.46693 0.47869 0.49200 0.51654 0.51918 0.52397 0.54411 0.55573 0.56708 0.57345 0.57701 0.58283 0.59073 0.59938 0.60635 0.61959 0.62398 0.63436 0.63911 0.64770 0.66048 0.66955 0.68564 0.69027 0.70189 0.70950 0.72678 0.73234 0.73524 0.76418 0.77758 0.79434 0.80640 0.81651 0.83000 0.84017 0.85226 0.86127 0.87664 0.87956 0.88732 0.89064 0.90412 0.92683 0.94086 0.95728 0.97248 0.98854 0.99999 1.01708 1.02814 1.03734 1.07430 1.10351 1.13526 1.17328 1.18640 1.25119 1.26133 1.28983 1.32441 1.34343 1.36392 1.37417 1.43807 1.47311 1.47978 1.52907 1.65234 1.68024 1.70044 1.72933 5.03825 5.05868 5.15337 7.32915 22.21589 22.24836 22.32536 22.48785 22.49798 22.52607 22.53011 22.57577 22.60237 22.64395 22.66494 22.73218 22.74293 31.32281 31.36436 41.35505 41.40040 41.43075 41.45670 41.47839 41.49814 41.53736 191.56294</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="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">S O O O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">0.907892 -0.223969 -0.506875 -0.509499 -0.309993 -0.194043 -0.194746 -0.241937 0.027336 -0.237048 -0.115487 -0.178503 -0.196746 0.399472 -0.350964 -0.333767 0.391110 -0.388783 -0.317889 -0.190857 -0.203042 0.356608 -0.240640 0.333690 0.302776 0.298560 0.299584 0.352424 0.259512 0.295092 0.238260 0.235640 0.236830</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">S O O O O O O O N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.907892 -0.223969 -0.506875 -0.509499 -0.309993 -0.194043 -0.194746 -0.241937 0.027336 0.115376 -0.115487 0.155187 0.106030 0.399472 -0.052404 -0.034183 0.391110 -0.129271 -0.022797 0.047403 0.032598 0.356608 -0.003810</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.26965462e+00 -9.69811637e-03 2.50562772e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.04565044e+02 2.34652218e+01 2.43292444e+02 4.40759392e+00 1.02587226e+01 1.10233642e+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">-2.2936 -0.0020 -0.0017 -0.0014 2.3129 6.6778 15.0064 19.1603 27.2660</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="93">14.9769 19.1206 27.2493 36.8201 52.3885 67.1458 80.7906 82.3442 101.4989 121.4789 140.2849 158.1467 191.7156 213.0067 225.3433 252.7700 265.2744 282.4184 325.5342 330.8932 339.8337 370.8320 403.8016 408.5231 411.4124 432.0358 476.8295 495.4220 498.6770 506.0200 600.2613 605.5410 611.1472 644.1011 660.5482 662.0202 677.1801 689.5446 702.0397 730.4233 765.1092 780.7280 786.6771 800.7932 840.9999 856.4650 875.8904 910.3014 923.4790 943.7018 977.6741 985.6393 987.5238 995.9945 997.2932 1005.2650 1023.5305 1038.6776 1083.3914 1085.4811 1110.9514 1116.9400 1144.9256 1173.1670 1181.8752 1188.0945 1217.5598 1225.7955 1294.8289 1314.7518 1371.0614 1385.7942 1391.9769 1421.3080 1427.9863 1446.1296 1456.2720 1471.7183 1577.0593 1591.3330 1601.9494 1607.7141 1657.8760 3129.4625 3139.2344 3150.4947 3164.0875 3165.4566 3178.3387 3188.0959 3189.8373 3207.5111 3440.7197</array>
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                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">0.0426 0.1667 0.1308 0.3214 0.1273 0.2144 0.2444 6.8082 4.7590 6.8999 22.4863 3.1960 4.9083 12.6253 1.6907 3.5870 7.8100 8.0477 3.5387 4.1513 9.2296 69.0830 9.6295 0.0305 0.1832 4.1982 14.2362 0.9578 56.0819 6.7956 12.7918 1.3577 0.7998 18.8225 3.0747 71.1405 23.2516 35.0728 17.1622 11.3390 94.7722 50.1856 78.2691 4.8825 0.0634 2.1642 60.2937 54.5504 10.8722 15.1824 0.0804 23.4683 5.0578 1.5589 0.8430 0.0928 11.8368 20.7907 17.0398 6.3585 14.3452 638.2057 462.0690 6.4649 17.6976 106.0188 258.9381 64.3777 0.6938 1.2487 52.8442 2.7535 48.9237 80.4365 160.3846 23.1193 15.6020 43.0532 27.6867 6.3732 2.7998 4.5911 149.5800 52.2587 0.1594 12.5664 8.9173 22.1822 13.1533 4.1699 0.6482 4.4836 58.7100</array>
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