<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290747</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-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="2.62878"
                        y3="-0.72719"
                        z3="1.80059"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-1.61825"
                        y3="0.32008"
                        z3="-0.56177"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.48276"
                        y3="1.74417"
                        z3="2.45349"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.2041"
                        y3="1.45771"
                        z3="0.3492"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.23705"
                        y3="-1.98398"
                        z3="-0.48698"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.66138"
                        y3="2.37798"
                        z3="-1.98193"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.61154"
                        y3="1.8202"
                        z3="-1.50572"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.60404"
                        y3="-0.87703"
                        z3="0.23269"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-3.85559"
                        y3="1.61604"
                        z3="-1.48835"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.05934"
                        y3="-0.36314"
                        z3="1.4981"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.94964"
                        y3="-1.34415"
                        z3="2.10472"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.6328"
                        y3="1.00117"
                        z3="1.30937"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.21148"
                        y3="-0.38563"
                        z3="-0.29574"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.25573"
                        y3="0.39328"
                        z3="-0.82641"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.20323"
                        y3="-0.56715"
                        z3="-0.36394"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.96359"
                        y3="-1.22727"
                        z3="0.08534"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.50376"
                        y3="-1.59111"
                        z3="0.35494"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.60308"
                        y3="-0.01349"
                        z3="-0.71236"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.82999"
                        y3="-1.99177"
                        z3="0.46657"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.87903"
                        y3="-1.2058"
                        z3="-0.06303"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.33128"
                        y3="-1.34186"
                        z3="-0.67486"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.23534"
                        y3="0.82917"
                        z3="-0.4902"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.50039"
                        y3="-0.70996"
                        z3="-1.10309"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.40894"
                        y3="1.45041"
                        z3="-0.92698"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.53896"
                        y3="0.68411"
                        z3="-1.22875"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.91945"
                        y3="-0.21659"
                        z3="2.21631"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.82037"
                        y3="-2.36896"
                        z3="1.69353"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.82505"
                        y3="-1.42353"
                        z3="3.20326"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.12559"
                        y3="-1.24036"
                        z3="-0.40114"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.69083"
                        y3="-2.20411"
                        z3="0.75661"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.39295"
                        y3="0.61305"
                        z3="-1.13471"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.07371"
                        y3="-2.9303"
                        z3="0.96946"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.90848"
                        y3="-1.54775"
                        z3="0.04164"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.29368"
                        y3="-2.42755"
                        z3="-0.5834"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.34285"
                        y3="1.42637"
                        z3="-0.26169"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.38175"
                        y3="-1.30315"
                        z3="-1.34278"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.43915"
                        y3="2.53451"
                        z3="-1.03226"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.45318"
                        y3="1.17288"
                        z3="-1.56562"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.91325"
                        y3="2.63856"
                        z3="2.3952"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
               </bondArray>
               <formula concise="C16H14N2O5S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">364.31159999999977</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/C16H14N2O5S2/c19-15(20)12(10-24-16(21)11-6-2-1-3-7-11)17-25-14-9-5-4-8-13(14)18(22)23-25/h1-9,12,17,19H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,20,19,21,22,18,17,11,15,10,14,13,12,16,8,9,3,4,5,6,7,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,25.3/rA:39SS3OO1O1O1ONNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2;s2;s6s7;s8;s1s10;s3s4s10;s2;s9s13;;s1s5s15;s13;s14;s17;s18s19;s15;s15;s21;s22;s23s24;s10;s11;s11;s8;s17;s18;s19;s20;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25747.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=000290747.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">000290747</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">32 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">31.9720718 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 3 4 5 6 7 8 8 9 10 10 10 11 11 13 13 14 15 15 15 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">11 16 8 13 12 39 12 16 9 9 10 29 14 11 12 26 27 28 14 17 18 16 21 22 19 30 20 31 20 32 33 23 34 24 35 25 36 25 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.8146 1.8178 1.7586 1.7627 1.3724 0.9943 1.207 1.195 1.2139 1.2608 1.4704 1.0325 1.4469 1.5325 1.5414 1.1301 1.1118 1.1084 1.4067 1.4007 1.412 1.4746 1.4033 1.4024 1.3899 1.0945 1.3854 1.0931 1.4138 1.0923 1.0898 1.3962 1.0902 1.3979 1.0979 1.4003 1.0891 1.3983 1.0896 1.09</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="63">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">11 8 12 2 2 10 6 6 7 8 8 8 11 11 12 1 1 1 10 10 27 3 3 4 2 2 14 9 9 13 16 16 21 1 1 5 13 13 19 14 14 20 17 17 20 18 18 19 15 15 23 15 15 24 21 21 25 22 22 25 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 2 3 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">16 13 39 10 29 29 7 14 14 11 12 26 12 26 26 10 27 28 27 28 28 4 10 10 14 17 17 13 18 18 21 22 22 5 15 15 19 30 30 20 31 31 20 32 32 19 33 33 23 34 34 24 35 35 25 36 36 25 37 37 24 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">103.5948 100.4021 113.002 111.3769 111.6994 112.9233 123.213 122.2027 114.5842 111.1518 111.7345 108.0781 108.6281 109.4237 107.7455 108.9817 111.04 107.1258 111.5385 111.3558 106.7066 120.6748 109.1476 130.1457 113.1015 127.1037 119.7936 115.8005 122.9767 121.2225 119.7449 119.4996 120.7513 120.9401 108.6141 130.4422 118.9794 119.8346 121.1834 118.4142 119.5493 122.0365 121.177 119.8385 118.9844 120.4125 120.2124 119.3748 119.4182 120.2297 120.3521 119.3307 120.2808 120.3829 120.0767 119.9081 120.0148 120.1568 119.7113 120.1319 120.2634 119.8182 119.9182</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">16 16 16 11 11 13 13 8 8 39 39 2 2 2 29 29 29 6 6 7 7 8 8 8 12 12 12 26 26 26 8 8 11 11 26 26 2 2 17 17 2 2 14 14 9 9 13 13 21 21 22 22 16 16 22 22 16 16 21 21 13 13 30 30 14 14 31 31 17 17 32 32 15 15 34 34 15 15 35 35 21 21 36 36 22 22 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 2 2 2 2 3 3 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">11 11 11 16 16 8 8 13 13 12 12 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">10 27 28 5 15 10 29 14 17 4 10 11 12 26 11 12 26 13 18 13 18 1 27 28 1 27 28 1 27 28 3 4 3 4 3 4 9 18 9 18 19 30 19 30 20 31 20 31 1 5 1 5 23 34 23 34 24 35 24 35 20 32 20 32 19 33 19 33 18 33 18 33 25 36 25 36 25 37 25 37 24 38 24 38 23 38 23 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-80.443 42.8063 158.9627 -10.9507 169.6655 -107.739 124.9645 179.1718 -1.2374 -2.0874 179.7652 -173.4239 -51.8935 66.4843 -46.7948 74.7356 -166.8866 -179.6404 0.5389 0.2433 -179.5774 103.1091 -19.8423 -138.9309 -20.2187 -143.1701 97.7414 -137.6003 99.4483 -19.6402 148.0612 -29.8543 -88.9614 93.1231 29.4853 -148.4302 0.0524 179.8765 -179.5715 0.2526 -179.7809 -0.3623 -0.2146 179.204 179.7507 -0.1985 -0.0605 179.9902 115.222 -64.0835 -65.5099 115.1845 179.828 -0.1132 0.5693 -179.3719 -179.4754 -0.3347 -0.2149 178.9258 -0.0075 179.8778 -179.4179 0.4673 -0.1635 -179.9968 179.7844 -0.0489 0.2011 -179.9642 -179.6851 0.1496 -0.452 179.762 179.4891 -0.2969 -0.257 179.6835 -179.3968 0.5437 -0.0141 -179.8596 179.7716 -0.0738 0.3727 -179.782 -179.5675 0.2778</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">201</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 17391 NPrTT= 88136 LenC2= 13823 LenP2D= 41686.</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= 294 RedAO= T EigKep= 6.68D-04 NBF= 294</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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 23 out of a maximum of 201</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="111">0.00158 0.00278 0.00311 0.00653 0.00838 0.01108 0.01200 0.01420 0.01674 0.01747 0.01818 0.01900 0.01959 0.02018 0.02057 0.02064 0.02068 0.02087 0.02089 0.02094 0.02104 0.02108 0.02111 0.02118 0.02130 0.02172 0.02457 0.02733 0.03544 0.04194 0.04837 0.05127 0.05532 0.05640 0.05786 0.06092 0.08573 0.11992 0.14105 0.14995 0.15456 0.15846 0.15864 0.15967 0.16000 0.16002 0.16003 0.16004 0.16017 0.16033 0.17528 0.19258 0.20895 0.21283 0.21971 0.22007 0.22019 0.22756 0.23065 0.23709 0.24057 0.24256 0.24569 0.24675 0.24812 0.25027 0.25095 0.25330 0.25821 0.26013 0.27250 0.27885 0.28787 0.30526 0.31542 0.32384 0.32771 0.33962 0.34221 0.34483 0.34538 0.34751 0.34802 0.34828 0.34850 0.34909 0.35262 0.35641 0.36356 0.38157 0.41410 0.41563 0.41782 0.42405 0.42928 0.44109 0.44682 0.45033 0.45722 0.45891 0.46132 0.46800 0.47647 0.48721 0.50359 0.60643 0.67498 0.81572 0.87146 1.00879 1.05349</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.18561337D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00242528 0.00000440 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000121 0.00000041 0.00000041</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="191">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="191">3.58535 3.52347 3.40515 3.50619 2.64928 1.88097 2.35084 2.38024 2.44036 2.46339 2.76282 1.95046 2.76868 2.94156 2.92282 2.09507 2.08227 2.08013 2.69045 2.67635 2.68028 2.81355 2.68932 2.68547 2.65881 2.07080 2.65055 2.06631 2.68292 2.07042 2.06803 2.66130 2.06852 2.66396 2.07009 2.67525 2.06932 2.67446 2.06916 2.07030 1.76907 1.71473 1.91664 2.04447 1.99435 2.00349 2.15349 2.08625 2.04345 1.92562 2.00031 1.89522 1.92457 1.86370 1.84769 2.04367 1.88024 1.78513 1.90440 1.92312 1.92298 2.15138 1.91377 2.21802 2.13809 2.09468 2.05041 2.10399 2.05189 2.12730 2.04773 2.14835 2.08711 2.11674 2.01395 2.15245 2.11166 2.03982 2.13162 2.08622 2.06147 2.13550 2.10721 2.08274 2.09323 2.08356 2.09651 2.10310 2.09714 2.07080 2.11524 2.09474 2.09982 2.08857 2.09509 2.09252 2.09557 2.09735 2.09131 2.09452 2.09494 2.09476 2.09348 -1.37516 0.77767 2.80431 0.15047 -3.00151 -1.89938 1.96801 3.10135 -0.04399 -0.02622 3.12006 3.08437 -1.01410 1.04742 -0.78673 1.39798 -2.82369 -3.11691 0.02674 0.02350 -3.11603 1.62039 -0.52003 -2.63346 -0.60677 -2.74720 1.42256 -2.60634 1.53642 -0.57700 2.92487 -0.21181 -1.17305 1.97345 0.83663 -2.30005 0.00168 3.14111 -3.13625 0.00318 -3.13885 -0.01068 -0.00082 3.12735 3.13732 -0.00253 -0.00218 3.14115 -3.01702 0.11395 0.12320 -3.02902 3.13800 -0.00056 -0.00227 -3.14082 -3.13736 0.01490 0.00283 -3.12810 -0.00252 3.13563 -3.12997 0.00818 -0.00122 -3.13872 3.13855 0.00106 0.00355 3.14103 -3.13457 0.00290 0.00027 -3.13858 3.13875 -0.00011 -0.00141 -3.13985 3.12959 -0.00886 0.00117 -3.14110 3.14002 -0.00225 -0.00060 -3.14152 3.13784 -0.00308</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="191">-0.00002 0.00001 -0.00009 0.00003 0.00002 0.00000 -0.00003 0.00008 0.00003 -0.00001 -0.00006 -0.00004 0.00001 -0.00005 0.00001 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00003 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00004 0.00006 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00002 -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 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="191">0.00003 -0.00001 -0.00012 0.00009 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00008 -0.00002 0.00011 0.00010 0.00007 0.00001 -0.00004 0.00003 0.00004 0.00001 0.00002 -0.00003 -0.00005 0.00000 -0.00001 0.00001 -0.00002 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00014 -0.00008 -0.00010 -0.00017 -0.00024 -0.00022 -0.00062 -0.00001 0.00006 0.00004 -0.00004 0.00018 0.00019 0.00020 0.00060 0.00060 0.00062 0.00019 0.00020 0.00010 0.00012 -0.00012 -0.00016 -0.00017 -0.00013 -0.00017 -0.00019 -0.00009 -0.00013 -0.00015 -0.00004 -0.00012 0.00000 -0.00008 -0.00007 -0.00015 0.00012 0.00011 0.00006 0.00004 -0.00008 -0.00011 -0.00001 -0.00005 -0.00005 -0.00003 -0.00003 -0.00001 -0.00038 -0.00045 -0.00042 -0.00049 0.00000 -0.00001 0.00003 0.00003 0.00002 -0.00002 -0.00002 -0.00006 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="191">0.00009 0.00002 -0.00099 0.00048 0.00008 0.00000 -0.00001 0.00004 0.00010 -0.00007 -0.00031 -0.00013 0.00005 -0.00011 0.00003 0.00007 -0.00001 0.00000 -0.00004 -0.00004 0.00000 -0.00001 0.00004 0.00004 0.00004 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00005 0.00000 0.00001 -0.00006 0.00028 -0.00004 0.00087 0.00096 0.00063 0.00001 -0.00009 0.00008 0.00021 0.00004 0.00025 -0.00022 -0.00026 -0.00003 -0.00026 0.00003 0.00002 0.00022 -0.00012 0.00010 -0.00003 -0.00004 0.00007 0.00010 -0.00013 0.00003 0.00000 -0.00002 0.00002 -0.00013 0.00018 -0.00005 -0.00018 0.00031 -0.00013 -0.00002 0.00003 -0.00002 -0.00004 0.00005 -0.00001 -0.00002 0.00005 -0.00004 0.00002 0.00001 -0.00003 0.00003 -0.00008 0.00005 0.00004 0.00006 -0.00010 -0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00004 0.00000 0.00004 -0.00004 -0.00090 -0.00076 -0.00063 -0.00054 -0.00030 0.00269 -0.00070 -0.00034 -0.00029 0.00003 0.00023 0.00018 0.00008 0.00024 0.00371 0.00361 0.00377 -0.00011 -0.00014 0.00014 0.00011 -0.00202 -0.00206 -0.00226 -0.00206 -0.00210 -0.00229 -0.00177 -0.00181 -0.00200 0.00078 0.00098 0.00090 0.00111 0.00047 0.00067 -0.00004 -0.00001 -0.00009 -0.00006 0.00001 -0.00001 0.00006 0.00004 0.00007 0.00001 0.00004 -0.00002 0.00142 0.00166 0.00135 0.00159 -0.00007 -0.00005 0.00000 0.00002 0.00007 -0.00004 0.00000 -0.00011 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00005 0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00005 -0.00003 0.00003 0.00001 -0.00003 0.00012 0.00008 0.00001 0.00000 -0.00004 -0.00006 -0.00001 0.00000 0.00003 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="191">0.00012 0.00002 -0.00111 0.00056 0.00008 -0.00001 0.00000 0.00002 0.00012 -0.00009 -0.00033 -0.00014 0.00005 -0.00008 0.00003 0.00007 -0.00001 -0.00001 -0.00006 -0.00005 -0.00001 0.00001 0.00004 0.00004 0.00005 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00006 0.00000 0.00001 -0.00005 0.00035 -0.00006 0.00098 0.00106 0.00070 0.00002 -0.00013 0.00011 0.00024 0.00004 0.00027 -0.00025 -0.00031 -0.00003 -0.00028 0.00004 0.00000 0.00027 -0.00014 0.00010 -0.00004 -0.00004 0.00007 0.00010 -0.00014 0.00004 0.00000 -0.00004 0.00003 -0.00013 0.00018 -0.00005 -0.00019 0.00030 -0.00011 -0.00003 0.00003 -0.00001 -0.00005 0.00006 -0.00001 -0.00002 0.00007 -0.00005 0.00003 0.00001 -0.00004 0.00003 -0.00008 0.00005 0.00004 0.00005 -0.00009 -0.00002 -0.00001 0.00002 0.00000 0.00005 -0.00004 0.00000 0.00005 -0.00005 -0.00105 -0.00085 -0.00072 -0.00070 -0.00054 0.00246 -0.00132 -0.00035 -0.00023 0.00007 0.00019 0.00036 0.00026 0.00044 0.00431 0.00421 0.00439 0.00008 0.00007 0.00024 0.00023 -0.00214 -0.00222 -0.00243 -0.00219 -0.00227 -0.00248 -0.00186 -0.00194 -0.00215 0.00074 0.00087 0.00090 0.00102 0.00040 0.00052 0.00008 0.00009 -0.00004 -0.00002 -0.00007 -0.00012 0.00004 -0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00104 0.00121 0.00093 0.00110 -0.00007 -0.00006 0.00003 0.00005 0.00010 -0.00007 -0.00002 -0.00018 -0.00004 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00003 0.00004 0.00002 0.00002 0.00000 0.00000 -0.00003 0.00004 -0.00004 0.00002 0.00000 -0.00004 0.00016 0.00012 0.00001 0.00000 -0.00006 -0.00007 0.00001 0.00002 0.00004 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="191">3.58547 3.52348 3.40404 3.50676 2.64936 1.88096 2.35083 2.38026 2.44047 2.46331 2.76249 1.95032 2.76874 2.94148 2.92284 2.09514 2.08225 2.08012 2.69039 2.67630 2.68026 2.81355 2.68937 2.68550 2.65886 2.07080 2.65059 2.06631 2.68293 2.07043 2.06804 2.66133 2.06852 2.66391 2.07008 2.67525 2.06932 2.67453 2.06916 2.07031 1.76902 1.71508 1.91658 2.04545 1.99541 2.00419 2.15351 2.08612 2.04356 1.92586 2.00035 1.89549 1.92433 1.86338 1.84766 2.04339 1.88028 1.78513 1.90468 1.92298 1.92308 2.15134 1.91373 2.21810 2.13819 2.09455 2.05045 2.10399 2.05185 2.12734 2.04760 2.14853 2.08706 2.11655 2.01424 2.15235 2.11163 2.03986 2.13161 2.08617 2.06153 2.13549 2.10719 2.08280 2.09318 2.08359 2.09653 2.10307 2.09717 2.07072 2.11529 2.09478 2.09987 2.08849 2.09507 2.09252 2.09560 2.09735 2.09136 2.09448 2.09494 2.09481 2.09343 -1.37621 0.77682 2.80359 0.14976 -3.00205 -1.89691 1.96669 3.10100 -0.04423 -0.02615 3.12025 3.08473 -1.01384 1.04786 -0.78243 1.40219 -2.81930 -3.11683 0.02681 0.02374 -3.11580 1.61825 -0.52225 -2.63588 -0.60896 -2.74947 1.42009 -2.60820 1.53448 -0.57915 2.92562 -0.21094 -1.17215 1.97447 0.83703 -2.29953 0.00176 3.14121 -3.13629 0.00316 -3.13892 -0.01080 -0.00078 3.12734 3.13734 -0.00255 -0.00218 3.14112 -3.01598 0.11516 0.12413 -3.02792 3.13793 -0.00061 -0.00223 -3.14077 -3.13726 0.01484 0.00281 -3.12828 -0.00256 3.13561 -3.12996 0.00821 -0.00123 -3.13871 3.13859 0.00110 0.00358 3.14105 -3.13457 0.00290 0.00025 -3.13855 3.13871 -0.00009 -0.00141 -3.13989 3.12974 -0.00874 0.00117 -3.14110 3.13996 -0.00231 -0.00059 -3.14150 3.13789 -0.00303</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">0.000097 0.000018 0.009969 0.002425</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.983540e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 3 3 4 5 6 7 8 8 9 10 10 10 11 11 13 13 14 15 15 15 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">11 16 8 13 12 39 12 16 9 9 10 29 14 11 12 26 27 28 14 17 18 16 21 22 19 30 20 31 20 32 33 23 34 24 35 25 36 25 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.8973 1.8645 1.8019 1.8554 1.4019 0.9954 1.244 1.2596 1.2914 1.3036 1.462 1.0321 1.4651 1.5566 1.5467 1.1087 1.1019 1.1008 1.4237 1.4163 1.4183 1.4889 1.4231 1.4211 1.407 1.0958 1.4026 1.0934 1.4197 1.0956 1.0944 1.4083 1.0946 1.4097 1.0954 1.4157 1.095 1.4153 1.095 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">11 8 12 2 2 10 6 6 7 8 8 8 11 11 12 1 1 1 10 10 27 3 3 4 2 2 14 9 9 13 16 16 21 1 1 5 13 13 19 14 14 20 17 17 20 18 18 19 15 15 23 15 15 24 21 21 25 22 22 25 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 2 3 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">16 13 39 10 29 29 7 14 14 11 12 26 12 26 26 10 27 28 27 28 28 4 10 10 14 17 17 13 18 18 21 22 22 5 15 15 19 30 30 20 31 31 20 32 32 19 33 33 23 34 34 24 35 35 25 36 36 25 37 37 24 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">101.3605 98.2467 109.8152 117.1396 114.2678 114.7913 123.3858 119.533 117.0811 110.3298 114.6093 108.5879 110.2699 106.7819 105.8648 117.0937 107.7298 102.2802 109.1144 110.1867 110.1786 123.2648 109.6511 127.0834 122.5035 120.0164 117.4798 120.5498 117.5646 121.8855 117.326 123.0915 119.5825 121.28 115.3907 123.3265 120.9893 116.8732 122.1329 119.5316 118.1134 122.3549 120.7342 119.3321 119.9334 119.3792 120.1214 120.499 120.1573 118.6479 121.1945 120.0199 120.3108 119.6665 120.0395 119.8927 120.0676 120.1692 119.8232 120.0074 120.0314 120.0211 119.9474</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">16 16 16 11 11 13 13 8 8 39 39 2 2 2 29 29 29 6 6 7 7 8 8 8 12 12 12 26 26 26 8 8 11 11 26 26 2 2 17 17 2 2 14 14 9 9 13 13 21 21 22 22 16 16 22 22 16 16 21 21 13 13 30 30 14 14 31 31 17 17 32 32 15 15 34 34 15 15 35 35 21 21 36 36 22 22 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 2 2 2 2 3 3 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">11 11 11 16 16 8 8 13 13 12 12 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">10 27 28 5 15 10 29 14 17 4 10 11 12 26 11 12 26 13 18 13 18 1 27 28 1 27 28 1 27 28 3 4 3 4 3 4 9 18 9 18 19 30 19 30 20 31 20 31 1 5 1 5 23 34 23 34 24 35 24 35 20 32 20 32 19 33 19 33 18 33 18 33 25 36 25 36 25 37 25 37 24 38 24 38 23 38 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">-78.7908 44.5571 160.6751 8.6212 -171.9739 -108.8264 112.7589 177.6944 -2.5206 -1.5024 178.766 176.7216 -58.1037 60.0128 -45.0765 80.0983 -161.7853 -178.586 1.5322 1.3466 -178.5352 92.8417 -29.7958 -150.886 -34.7654 -157.4028 81.507 -149.3322 88.0303 -33.0598 167.5829 -12.1357 -67.211 113.0704 47.9356 -131.783 0.096 179.9726 -179.6941 0.1825 -179.8428 -0.6119 -0.0472 179.1837 179.7552 -0.1451 -0.125 179.9748 -172.8625 6.5288 7.0586 -173.5501 179.7941 -0.0318 -0.1299 -179.9558 -179.7573 0.8539 0.1621 -179.2267 -0.1442 179.6585 -179.3341 0.4686 -0.0701 -179.8351 179.8258 0.0607 0.2037 179.9678 -179.5979 0.1663 0.0157 -179.8275 179.8372 -0.0061 -0.0806 -179.9004 179.3122 -0.5076 0.0668 -179.9716 179.9098 -0.1286 -0.0343 -179.9959 179.7851</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.628781"
                                 y3="-0.727187"
                                 z3="1.800594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.618246"
                                 y3="0.320077"
                                 z3="-0.561766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.482756"
                                 y3="1.744172"
                                 z3="2.453492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.2041"
                                 y3="1.457709"
                                 z3="0.349195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.237049"
                                 y3="-1.983977"
                                 z3="-0.486978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.661382"
                                 y3="2.377977"
                                 z3="-1.981926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.61154"
                                 y3="1.820201"
                                 z3="-1.505721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.604037"
                                 y3="-0.877031"
                                 z3="0.23269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-3.855593"
                                 y3="1.616037"
                                 z3="-1.488354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.059338"
                                 y3="-0.363137"
                                 z3="1.498096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.949638"
                                 y3="-1.344148"
                                 z3="2.10472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.632803"
                                 y3="1.001172"
                                 z3="1.309367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.211475"
                                 y3="-0.385626"
                                 z3="-0.295742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.255732"
                                 y3="0.39328"
                                 z3="-0.826409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.203232"
                                 y3="-0.567147"
                                 z3="-0.363941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.963591"
                                 y3="-1.227267"
                                 z3="0.085341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.503759"
                                 y3="-1.59111"
                                 z3="0.354942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.603078"
                                 y3="-0.013492"
                                 z3="-0.712355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.829986"
                                 y3="-1.991768"
                                 z3="0.466567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.879032"
                                 y3="-1.205798"
                                 z3="-0.063029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.33128"
                                 y3="-1.341861"
                                 z3="-0.674859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.235342"
                                 y3="0.829173"
                                 z3="-0.4902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.500394"
                                 y3="-0.709959"
                                 z3="-1.103093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.408939"
                                 y3="1.45041"
                                 z3="-0.926983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.538964"
                                 y3="0.684113"
                                 z3="-1.228747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.919454"
                                 y3="-0.216589"
                                 z3="2.216309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.820369"
                                 y3="-2.368956"
                                 z3="1.693532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.825048"
                                 y3="-1.423527"
                                 z3="3.203258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.125585"
                                 y3="-1.240357"
                                 z3="-0.401137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.690832"
                                 y3="-2.20411"
                                 z3="0.756608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.392948"
                                 y3="0.613054"
                                 z3="-1.134714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.073712"
                                 y3="-2.930301"
                                 z3="0.969459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.908479"
                                 y3="-1.547745"
                                 z3="0.041637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.293681"
                                 y3="-2.427554"
                                 z3="-0.583403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.342846"
                                 y3="1.426374"
                                 z3="-0.261692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.38175"
                                 y3="-1.303152"
                                 z3="-1.342776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.439146"
                                 y3="2.534514"
                                 z3="-1.032262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.453179"
                                 y3="1.172876"
                                 z3="-1.565621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.913249"
                                 y3="2.63856"
                                 z3="2.395203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                        </bondArray>
                        <formula concise="C16H14N2O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">364.31159999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14N2O5S2/c19-15(20)12(10-24-16(21)11-6-2-1-3-7-11)17-25-14-9-5-4-8-13(14)18(22)23-25/h1-9,12,17,19H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,20,19,21,22,18,17,11,15,10,14,13,12,16,8,9,3,4,5,6,7,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,25.3/rA:39SS3OO1O1O1ONNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s2;s2;s6s7;s8;s1s10;s3s4s10;s2;s9s13;;s1s5s15;s13;s14;s17;s18s19;s15;s15;s21;s22;s23s24;s10;s11;s11;s8;s17;s18;s19;s20;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4339850 0.0897092 0.0845898</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="294">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dataType="xsd:double"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">22.5011 -7.1608 -15.3403 18.4689 -11.4668 3.5895</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-56.1717 27.6427 11.7969 18.0926 -60.9077 -29.5759 -18.5722 0.1104 43.3337 -11.6494</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11487.5271 -1605.5365 -1529.3218 496.1979 -687.7564 292.9226 286.8680 -183.4297 230.7856 -2439.1361 -2690.5525 -524.1201 107.8787 -170.8614 118.9135</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"
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                                 z3="1.930385">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.934195"
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                                 z3="-0.653182">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="0.307691"
                                 y3="2.583741"
                                 z3="2.843344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="0.540085"
                                 y3="2.769251"
                                 z3="0.532979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="1.937969"
                                 y3="-0.957359"
                                 z3="-0.483296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.144369"
                                 y3="1.365188"
                                 z3="-2.099231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.982764"
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                                 z3="-1.827182">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                                 z3="0.243373">
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                           </atom>
                           <atom elementType="N"
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                                 x3="-4.939186"
                                 y3="1.18067"
                                 z3="-1.673608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.259179"
                                 y3="0.628034"
                                 z3="1.551083">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 x3="0.802326"
                                 y3="-0.294855"
                                 z3="2.2178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.239638"
                                 y3="2.091957"
                                 z3="1.53226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.287597"
                                 y3="-0.276877"
                                 z3="-0.47282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.601686"
                                 y3="-0.06353"
                                 z3="-0.97744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="4.310338"
                                 y3="-0.526208"
                                 z3="-0.26003">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                                 y3="-0.536919"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.031006"
                                 y3="-1.505439"
                                 z3="0.183377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.626436"
                                 y3="-1.03339"
                                 z3="-0.832697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.041223"
                                 y3="-2.473918"
                                 z3="0.328685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.34716"
                                 y3="-2.241744"
                                 z3="-0.177567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.546592"
                                 y3="-0.885297"
                                 z3="-1.616693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.406355"
                                 y3="-0.176481"
                                 z3="0.574195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.858436"
                                 y3="-0.891004"
                                 z3="-2.128892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.717364"
                                 y3="-0.183236"
                                 z3="0.056035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.9466"
                                 y3="-0.539448"
                                 z3="-1.294351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.150091"
                                 y3="0.619879"
                                 z3="2.210889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.645651"
                                 y3="-1.330595"
                                 z3="1.875962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.71852"
                                 y3="-0.240014"
                                 z3="3.313993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.145321"
                                 y3="-0.213072"
                                 z3="-0.345556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.012784"
                                 y3="-1.664933"
                                 z3="0.555677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.613703"
                                 y3="-0.805078"
                                 z3="-1.243553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.81131"
                                 y3="-3.417326"
                                 z3="0.836133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.12987"
                                 y3="-2.997931"
                                 z3="-0.062871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.691186"
                                 y3="-1.151246"
                                 z3="-2.245759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.239499"
                                 y3="0.089615"
                                 z3="1.623645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.034971"
                                 y3="-1.165286"
                                 z3="-3.174219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.559648"
                                 y3="0.085201"
                                 z3="0.702116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.966948"
                                 y3="-0.54354"
                                 z3="-1.693245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.647495"
                                 y3="3.519277"
                                 z3="2.835588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                        </bondArray>
                        <formula concise="C16H14N2O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">364.31159999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14N2O5S2/c19-15(20)12(10-24-16(21)11-6-2-1-3-7-11)17-25-14-9-5-4-8-13(14)18(22)23/h1-9,12,17,19H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,20,19,21,22,18,17,11,15,10,14,13,12,16,8,9,3,4,5,6,7,1,2/E:(2,3)(6,7)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:39SSOO1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s6s7;s8;s1s10;s3s4s10;s2;s9s13;;s1s5s15;s13;s14;s17;s18s19;s15;s15;s21;s22;s23s24;s10;s11;s11;s8;s17;s18;s19;s20;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 5.308994 0.000000 3.491511 4.452596 0.000000 3.636968 3.276058 2.329422 0.000000 2.738942 4.332851 5.124815 4.107860 0.000000 9.730243 4.468271 8.218455 7.319963 8.563273 0.000000 7.840401 2.593745 6.364236 5.151653 6.776681 2.284653 0.000000 3.679564 1.801928 3.720054 2.935142 2.881685 6.112131 4.388770 0.000000 8.445144 3.179897 7.064077 6.116783 7.299538 1.291382 1.303572 4.827390 0.000000 2.951763 2.790686 2.411653 2.502033 3.388160 6.964456 5.225735 1.462024 5.710210 0.000000 1.897287 4.165915 2.987020 3.506585 3.004083 8.345602 6.691145 2.478281 7.091205 1.556608 0.000000 3.110132 3.277111 1.401936 1.244009 4.030524 7.380478 5.395928 2.532408 6.158591 1.546687 2.546263 0.000000 6.397623 1.855397 5.666231 4.994165 5.269696 3.674607 2.783149 2.765598 2.508801 3.753181 4.895634 4.698202 0.000000 7.794169 2.882427 6.760800 6.061668 6.618926 2.383175 2.363230 4.145944 1.465124 5.072382 6.282230 5.863713 1.423723 0.000000 2.841459 6.435499 5.943391 5.069883 2.421544 10.782436 8.825183 5.017798 9.511326 5.049048 4.301083 5.161171 7.605002 8.952816 0.000000 1.864537 5.139149 4.833931 4.073933 1.259568 9.526342 7.631023 3.598567 8.243179 3.622010 2.910304 3.964969 6.230016 7.609443 1.488865 0.000000 6.145509 2.842063 5.911321 5.581030 5.043368 4.810803 4.196514 2.877508 3.782158 3.755710 4.505422 5.045578 1.416262 2.427680 7.419625 6.008640 0.000000 8.782155 4.209068 7.861983 7.372323 7.572852 2.761438 3.635451 5.222588 2.466071 6.103293 7.154016 7.054902 2.484350 1.418341 9.966176 8.603767 2.826923 0.000000 7.338612 4.162828 7.128568 6.965698 6.221736 5.005670 5.014403 4.263150 4.262807 5.041847 5.637113 6.373506 2.457102 2.798223 8.595855 7.206358 1.406984 2.436561 0.000000 8.584627 4.717034 8.024248 7.763672 7.403797 4.163928 4.798718 5.271165 3.757326 6.091914 6.880722 7.274392 2.861761 2.437241 9.809033 8.429628 2.457029 1.402609 1.419742 0.000000 4.161181 6.812202 7.063600 5.833430 2.845118 10.935912 9.023738 5.599887 9.708318 5.951505 5.391798 6.109812 7.940601 9.207331 1.423129 2.487436 7.813119 10.204268 8.947557 10.089468 0.000000 3.108671 7.531681 6.226093 5.688551 3.709145 11.955884 9.944485 6.064520 10.673551 5.805155 4.890044 5.723519 8.757346 10.128238 1.421089 2.558628 8.550318 11.155094 9.726007 10.975816 2.457967 0.000000 5.289675 8.148698 8.222393 6.983400 4.252346 12.213050 10.276548 6.991014 11.003988 7.298965 6.694278 7.339821 9.315022 10.555789 2.454043 3.791144 9.205775 11.558663 10.322235 11.454150 1.408301 2.832243 0.000000 4.510937 8.758094 7.517258 6.863193 4.871628 13.132667 11.092341 7.368023 11.862843 7.180910 6.298679 7.022583 10.019366 11.366762 2.451795 3.837976 9.838453 12.404918 11.003124 12.241109 2.828985 1.409709 2.452059 0.000000 5.433085 9.032527 8.423179 7.438417 5.091055 13.253261 11.245253 7.769944 12.015596 7.834714 7.081464 7.739339 10.270474 11.562432 2.831938 4.319520 10.132593 12.591201 11.274248 12.461202 2.446130 2.448584 1.415681 1.415266 0.000000 3.817858 2.991152 2.526239 3.208096 4.391176 6.638934 5.136528 2.097617 5.455369 1.108664 2.156088 2.135157 3.546181 4.748263 6.102068 4.660562 3.487926 5.659893 4.633888 5.613288 7.026246 6.804405 8.380686 8.196659 8.898716 0.000000 2.467215 4.288160 4.046242 4.315494 2.715785 8.317077 6.825267 2.523604 7.077874 2.181855 1.101888 3.463646 4.700802 6.105890 4.317341 2.910261 4.051324 6.838439 5.066364 6.400075 5.254928 5.068617 6.588263 6.441604 7.097799 2.672305 0.000000 2.387419 4.925686 2.892038 4.101409 4.052289 8.887008 7.334282 3.375922 7.674903 2.194824 1.100759 2.973548 5.512738 6.837553 5.075107 3.801666 5.045890 7.621217 6.046283 7.279450 6.275523 5.430131 7.514487 6.826686 7.753417 2.334086 1.806270 0.000000 3.385553 2.416825 4.244716 3.133994 1.945898 6.717625 4.936742 1.032137 5.436768 2.113840 2.647478 2.974601 3.435869 4.791212 4.177647 2.828536 3.469732 5.850078 4.805536 5.857566 4.630212 5.340951 6.023251 6.584368 6.874891 2.984512 2.536598 3.704266 0.000000 5.164269 2.908623 5.354368 5.116604 4.145910 5.770630 4.835485 2.254909 4.650913 3.053467 3.544659 4.487910 2.147010 3.408424 6.476414 5.051201 1.095821 3.922361 2.195575 3.462431 6.953592 7.566997 8.352363 8.869078 9.217368 2.950310 2.987007 4.135060 2.752733 0.000000 9.815990 5.042891 8.723102 8.191983 8.586750 2.379604 3.928246 6.219206 2.632898 7.088285 8.199926 7.941425 3.454853 2.160769 10.971771 9.627436 3.919483 1.093446 3.445956 2.191909 11.166820 12.172967 12.503818 13.408690 13.563000 6.619270 7.918697 8.651706 6.844069 5.014483 0.000000 7.435950 5.007290 7.550356 7.569695 6.391130 6.077168 6.086641 4.769994 5.358402 5.430813 5.739727 6.873644 3.442391 3.893802 8.690299 7.328838 2.165705 3.429699 1.095620 2.183671 9.070946 9.774305 10.424858 11.041778 11.338156 5.027034 5.029930 6.062546 5.226717 2.526705 4.359168 0.000000 9.512768 5.811320 9.002408 8.837632 8.332509 4.814954 5.764967 6.307936 4.633887 7.086430 7.782251 8.307950 3.956098 3.432564 10.730621 9.362341 3.448351 2.169217 2.188687 1.094353 10.993836 11.893314 12.346135 13.152492 13.362438 6.561763 7.242014 8.118483 6.871199 4.371486 2.537067 2.521869 0.000000 4.498527 6.222614 7.162202 5.746401 2.493519 10.153425 8.326581 5.151922 8.958153 5.760836 5.385376 6.058464 7.253361 8.459520 2.171898 2.656180 7.156397 9.424899 8.256353 9.335861 1.094611 3.441528 2.185945 3.923398 3.446331 6.814437 5.127966 6.370081 4.130871 6.375515 10.359295 8.421439 10.228802 0.000000 2.630982 7.578758 5.659599 5.518559 4.054067 12.044889 10.040580 6.042153 10.754901 5.525452 4.493255 5.386682 8.788677 10.180276 2.188792 2.803162 8.545164 11.196576 9.714959 10.988947 3.454036 1.095442 3.927624 2.171620 3.438694 6.438392 4.814987 4.837890 5.469920 7.537546 12.227825 9.738375 11.901253 4.348483 0.000000 6.274721 8.629193 9.114166 7.708286 4.906091 12.485801 10.607872 7.607320 11.321991 8.072224 7.563868 8.145334 9.746646 10.916876 3.446053 4.659307 9.673733 11.894896 10.747676 11.819120 2.172453 3.927277 1.095036 3.444506 2.180973 9.154852 7.387586 8.439057 6.602729 8.884151 12.800242 10.867560 12.689462 2.521025 5.022654 0.000000 5.083632 9.631692 7.963570 7.517113 5.839127 14.045853 11.979018 8.215356 12.769689 7.883493 6.935642 7.635362 10.916698 12.277665 3.443481 4.727272 10.721995 13.322151 11.885653 13.144360 3.923932 2.172904 3.444082 1.094953 2.179883 8.855609 7.154421 7.329986 7.493919 9.732207 14.333949 11.898922 14.053249 5.018343 2.496463 4.349060 0.000000 6.489377 10.071432 9.435293 8.431426 6.163101 14.245607 12.229293 8.848282 13.020813 8.920056 8.166390 8.778442 11.323662 12.598148 3.927493 5.414961 11.198301 13.629401 12.329263 13.507281 3.438239 3.439863 2.180904 2.179738 1.095556 9.985800 8.182914 8.815003 7.943760 10.291268 14.589928 12.384820 14.401473 4.353931 4.340694 2.512446 2.509773 0.000000 4.020692 5.028671 0.995366 2.424063 5.720190 8.667292 6.732805 4.481618 7.550690 3.291093 3.866941 1.975412 6.390719 7.411449 6.274170 5.328674 6.768557 8.575855 8.011680 8.843322 7.377400 6.435780 8.441003 7.633991 8.556189 3.468150 4.943899 3.790274 4.929735 6.257084 9.384265 8.485000 9.839092 7.543072 5.858147 9.332085 8.007649 9.517941 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3664751 0.0789812 0.0759666</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= 273 273 273 273 273 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 17391 NPrTT= 88136 LenC2= 13462 LenP2D= 40170.</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= 294 RedAO= T EigKep= 7.19D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 271 272 272 274 274 MxSgAt= 39 MxSgA2= 39.</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">-1897.53105697354</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1896.89982943278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.631227540758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1897.35560636726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.455776934476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1896.05774133993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.297865027334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.01113273314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.953391393214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.04609386117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034961128030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.13814899667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092055135498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.13725261668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000896379990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.15246371551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015211098834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.15369334745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001229631943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.15377021566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076868208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.15377869380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008478135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.15396953747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000190843673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.15397370628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004168811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.15397147376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002232516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.15397580637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004332604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.15397695665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001150279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.15397704841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.15397705077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.15397705099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.15397705090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.15397705097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</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">-1898.15397705</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.893034414815e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.408847435951e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.147602656326e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      281464 IEndB=      281464 NGot=   939524096 MDV=   939346003</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939346003 LenY=   939259126</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.23772790e-02 -9.55061663e-01 1.35186369e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">16 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036655947 0.003380116 0.030918988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.055442998 -0.006793462 0.000003119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007604639 0.007746166 0.027306758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025344539 0.017989665 -0.061153777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049296442 -0.059260396 -0.053494917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.073318300 0.058642884 -0.038799759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036403537 0.041186518 -0.020597165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017749994 -0.030108405 0.020900689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015813423 -0.050043463 0.026701006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022812297 -0.005906001 0.001916840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014469716 -0.017627050 0.009929445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029986664 -0.005376320 0.042626767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006552698 0.005587957 -0.004767743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012261731 -0.008114319 0.004076276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000062175 -0.005232779 -0.006087816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036996307 0.046189143 0.042005029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010344451 -0.007967103 0.005745219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001272492 0.016270771 -0.009204041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007053120 -0.007484022 0.003653510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008582801 -0.008045398 0.003857224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000419622 -0.008884211 -0.002140594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009458380 0.010968963 0.004207583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008473543 -0.005212162 -0.002026290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000185028 0.009356481 -0.000726914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010129521 0.004655178 -0.003726336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011664489 0.000691441 -0.009685938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000175566 0.006667132 -0.001967083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003236857 0.002749855 -0.004124751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001886965 -0.002503771 0.001741880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002367913 0.002190623 -0.001437607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000100201 0.000967583 -0.000576923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000286991 -0.001935454 0.001059703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003272551 -0.000282686 -0.000156163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000695804 -0.003452471 0.000428930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001346225 -0.002498707 -0.000614126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003515644 -0.002353970 -0.000708877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000023713 0.003762453 -0.000638516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003361562 0.001696749 -0.001202331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001460899 -0.001617526 -0.003241299</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.073318300</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020711193</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.23487396383</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.23490888964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034925810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.23490813630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000753334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.23490907846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000942153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.23490913232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.23490921077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.23490922311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.23490922349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.23490922346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.23490922349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1898.23490922</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.890964710837e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.184969623572e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.036946301916e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      281464 IEndB=      281464 NGot=   939524096 MDV=   939346003</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939346003 LenY=   939259126</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                     <array dataType="xsd:string" dictRef="x:label" size="294">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="294">-88.130004 -88.116991 -18.821477 -18.796012 -18.792056 -18.790713 -18.779309 -14.202003 -14.013694 -10.045896 -10.031322 -9.976591 -9.974874 -9.963048 -9.960837 -9.948966 -9.937982 -9.936481 -9.933565 -9.933435 -9.933195 -9.933057 -9.931837 -9.927711 -9.923607 -7.727497 -7.718314 -5.751459 -5.745998 -5.741110 -5.736465 -5.735727 -5.729002 -1.100334 -1.027188 -0.988083 -0.949629 -0.945478 -0.849417 -0.815052 -0.806247 -0.757778 -0.739129 -0.727821 -0.712975 -0.702711 -0.684214 -0.651803 -0.625240 -0.623412 -0.591633 -0.571248 -0.564893 -0.547942 -0.537317 -0.517174 -0.492970 -0.480077 -0.468348 -0.461264 -0.458923 -0.449917 -0.444515 -0.442773 -0.434567 -0.425940 -0.420165 -0.415367 -0.413760 -0.408325 -0.403470 -0.400097 -0.391900 -0.389843 -0.376720 -0.359191 -0.353674 -0.351575 -0.346244 -0.342619 -0.338713 -0.335731 -0.328349 -0.320709 -0.315644 -0.287373 -0.278888 -0.259432 -0.259285 -0.253404 -0.253139 -0.252902 -0.247221 -0.243192 -0.238179 -0.233181 -0.210519 -0.205099 -0.130153 -0.116095 -0.063992 -0.062259 -0.056631 -0.042992 -0.027002 -0.024172 -0.015936 0.001603 0.006948 0.030742 0.080554 0.081676 0.083083 0.085500 0.095503 0.101877 0.109784 0.111376 0.113525 0.118979 0.125340 0.126826 0.134180 0.142422 0.145342 0.145699 0.153836 0.167325 0.176799 0.184149 0.188979 0.196561 0.199990 0.207966 0.213623 0.221516 0.228835 0.238322 0.244213 0.248068 0.252415 0.257545 0.259506 0.263880 0.272777 0.291030 0.292007 0.300577 0.307555 0.314033 0.314852 0.315539 0.323627 0.326893 0.330881 0.334132 0.338638 0.346331 0.348198 0.354457 0.359751 0.363211 0.365949 0.371305 0.372577 0.375298 0.380405 0.382330 0.386878 0.387085 0.393447 0.399948 0.403140 0.413314 0.426830 0.438500 0.444807 0.454811 0.459783 0.467555 0.469925 0.477185 0.481595 0.494296 0.502227 0.511049 0.520834 0.529448 0.542199 0.552232 0.569894 0.574578 0.581574 0.586918 0.589806 0.595228 0.600584 0.613283 0.617270 0.624175 0.631667 0.638253 0.642335 0.656837 0.658998 0.682852 0.689527 0.692066 0.698272 0.705646 0.716134 0.726315 0.739434 0.756072 0.765743 0.778340 0.791700 0.816339 0.817559 0.823701 0.858188 0.874609 0.878494 0.886458 0.897220 0.907799 0.917323 0.931912 0.939748 0.948197 0.962152 0.973228 0.994934 1.000396 1.018311 1.027991 1.037231 1.064861 1.078397 1.097545 1.107827 1.120683 1.140489 1.158786 1.173284 1.181254 1.223934 1.233488 1.253266 1.273272 1.294838 1.326323 1.374849 1.408435 1.457653 1.480337 1.556734 1.598665 1.634119 1.725983 1.752058 5.114016 5.135777 5.144928 5.163594 5.285359 5.294300 7.451381 7.487307 22.249252 22.253775 22.378127 22.471610 22.527738 22.528320 22.541497 22.552744 22.570382 22.609171 22.642760 22.648066 22.653853 22.657662 22.747279 22.756741 31.355326 31.473732 41.448089 41.456301 41.507033 41.535616 41.560090 191.703680 191.744835</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="294">121.096368 121.095859 29.116080 29.116815 29.116909 29.116680 29.116817 22.046562 22.048699 15.956971 15.955789 15.958495 15.954267 15.954959 15.956868 15.953934 15.954567 15.956120 15.954558 15.954419 15.955699 15.955760 15.955750 15.955734 15.954364 18.397711 18.392337 17.457260 17.465445 17.452591 17.477547 17.461105 17.470759 2.483931 2.515234 2.644063 2.853469 2.808217 1.838070 1.615947 1.522011 1.844326 1.826109 1.793455 1.725227 1.620747 1.908700 2.008221 1.679387 2.008355 1.707238 1.534405 1.586847 1.710999 1.925489 1.465872 1.821392 1.378955 1.526574 1.685059 1.707694 1.768629 1.688259 1.529403 1.570281 1.811180 1.876257 1.770489 1.683431 1.563763 1.438951 1.201814 1.522256 1.571940 1.751300 1.582509 1.564182 1.379913 1.975552 1.223991 1.472900 1.594961 1.538448 1.678336 1.855496 2.385976 1.461220 2.084402 1.574007 1.438063 1.400641 2.117403 2.361194 2.270394 2.032052 2.468368 1.813270 1.981333 2.455773 1.790151 1.929131 1.746109 1.489455 1.796949 2.105059 1.961631 2.533606 2.493156 2.476255 1.648716 2.312812 2.528099 1.751513 1.305665 1.464976 1.580908 1.646211 1.221327 1.428239 1.329934 1.523017 1.359649 1.877992 1.886391 1.401787 1.552118 1.717605 2.040387 1.937877 1.853038 1.615419 1.302979 1.359958 1.403816 1.502962 1.785507 1.648315 1.760573 1.471609 1.455476 1.332857 1.530922 1.377742 1.587205 1.858296 1.538452 1.922236 1.637614 1.512049 1.816642 1.811217 1.531400 1.538650 1.742821 1.876505 1.854499 1.580985 1.662206 1.843382 1.542173 1.662479 1.988794 1.715946 1.663348 1.785280 1.784871 1.729204 1.848965 1.730254 1.629646 2.085019 2.245422 2.111259 2.019609 2.234472 2.021578 2.079840 2.292305 2.103117 2.147396 1.929923 2.205400 2.517608 2.400685 2.314792 2.473165 2.381527 2.393502 2.320402 2.180013 2.307792 2.452065 2.415620 2.373715 2.574869 2.749122 3.301051 2.408395 2.238940 2.262379 2.219866 2.452757 2.185097 2.226625 2.654787 2.594121 2.748806 2.587630 2.510411 2.592190 2.461640 2.685753 2.601912 2.434510 2.706858 2.792182 2.593405 2.683045 2.480833 2.405162 2.724343 2.897323 2.876383 2.851715 2.940605 2.886541 2.873669 2.834749 2.902397 2.945053 2.845972 3.007216 3.019315 3.052454 2.981234 2.968864 2.882828 3.135542 2.970695 2.811585 2.658551 2.913910 2.680281 2.978865 2.719383 3.021227 3.068572 2.896972 2.735497 2.807102 2.758428 2.971347 3.666987 3.528071 2.909819 3.229089 4.894330 4.912982 5.116897 5.243117 5.370731 13.831068 13.859454 13.858003 13.856886 13.853800 13.869048 29.774099 29.790209 57.409937 57.410740 57.405861 57.409204 57.405609 57.409722 57.402156 57.402955 57.400824 57.381575 57.395744 57.391478 57.396444 57.397681 57.380426 57.382834 80.066874 80.070674 105.853528 105.851714 105.845270 105.840390 105.838330 495.293258 495.334702</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.890964710837D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT13050.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-12T01:36:49.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">S S O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">0.191632 0.445856 -0.398256 -0.203248 -0.128959 -0.174643 -0.210122 -0.694580 0.033375 -0.093844 -0.749117 0.168100 -0.425505 0.441114 0.385535 -0.226208 -0.144320 -0.336574 -0.227843 -0.191466 -0.391718 -0.336074 -0.219364 -0.232702 -0.224287 0.286593 0.304882 0.290794 0.358196 0.291572 0.280764 0.241805 0.243803 0.253657 0.302380 0.237127 0.238012 0.235900 0.377732</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                        y3="-1.15124617"
                        z3="-2.24575927"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.23949889"
                        y3="0.08961494"
                        z3="1.62364538"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.03497148"
                        y3="-1.16528621"
                        z3="-3.174219"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.55964768"
                        y3="0.08520079"
                        z3="0.70211551"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.96694769"
                        y3="-0.5435401"
                        z3="-1.69324515"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.64749468"
                        y3="3.51927658"
                        z3="2.83558787"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">364.31159999999977</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H14N2O5S2/c19-15(20)12(10-24-16(21)11-6-2-1-3-7-11)17-25-14-9-5-4-8-13(14)18(22)23/h1-9,12,17,19H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,20,19,21,22,18,17,11,15,10,14,13,12,16,8,9,3,4,5,6,7,1,2/E:(2,3)(6,7)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:39SSOO1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s6s7;s8;s1s10;s3s4s10;s2;s9s13;;s1s5s15;s13;s14;s17;s18s19;s15;s15;s21;s22;s23s24;s10;s11;s11;s8;s17;s18;s19;s20;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000290747</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Apr-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">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H14N2O5S2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.62692"
                        y3="0.13868"
                        z3="1.93039"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-1.9342"
                        y3="0.97942"
                        z3="-0.65318"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.30769"
                        y3="2.58374"
                        z3="2.84334"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.54009"
                        y3="2.76925"
                        z3="0.53298"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.93797"
                        y3="-0.95736"
                        z3="-0.4833"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-6.14437"
                        y3="1.36519"
                        z3="-2.09923"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.98276"
                        y3="2.05301"
                        z3="-1.82718"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.64288"
                        y3="0.09871"
                        z3="0.24337"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.93919"
                        y3="1.18067"
                        z3="-1.67361"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.25918"
                        y3="0.62803"
                        z3="1.55108"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.80233"
                        y3="-0.29486"
                        z3="2.2178"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.23964"
                        y3="2.09196"
                        z3="1.53226"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.2876"
                        y3="-0.27688"
                        z3="-0.47282"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.60169"
                        y3="-0.06353"
                        z3="-0.97744"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.31034"
                        y3="-0.52621"
                        z3="-0.26003"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.89898"
                        y3="-0.53692"
                        z3="0.21398"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.03101"
                        y3="-1.50544"
                        z3="0.18338"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.62644"
                        y3="-1.03339"
                        z3="-0.8327"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.04122"
                        y3="-2.47392"
                        z3="0.32869"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.34716"
                        y3="-2.24174"
                        z3="-0.17757"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.54659"
                        y3="-0.8853"
                        z3="-1.61669"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.40636"
                        y3="-0.17648"
                        z3="0.5742"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.85844"
                        y3="-0.8910"
                        z3="-2.12889"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.71736"
                        y3="-0.18324"
                        z3="0.05604"/>
                  <atom elementType="C"
                        id="a25"
                        x3="6.9466"
                        y3="-0.53945"
                        z3="-1.29435"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.15009"
                        y3="0.61988"
                        z3="2.21089"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.64565"
                        y3="-1.3306"
                        z3="1.87596"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.71852"
                        y3="-0.24001"
                        z3="3.31399"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.14532"
                        y3="-0.21307"
                        z3="-0.34556"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.01278"
                        y3="-1.66493"
                        z3="0.55568"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.6137"
                        y3="-0.80508"
                        z3="-1.24355"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.81131"
                        y3="-3.41733"
                        z3="0.83613"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.12987"
                        y3="-2.99793"
                        z3="-0.06287"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.69119"
                        y3="-1.15125"
                        z3="-2.24576"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.2395"
                        y3="0.08962"
                        z3="1.62365"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.03497"
                        y3="-1.16529"
                        z3="-3.17422"/>
                  <atom elementType="H"
                        id="a37"
                        x3="7.55965"
                        y3="0.0852"
                        z3="0.70212"/>
                  <atom elementType="H"
                        id="a38"
                        x3="7.96695"
                        y3="-0.54354"
                        z3="-1.69325"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.6475"
                        y3="3.51928"
                        z3="2.83559"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a29" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
               </bondArray>
               <formula concise="C16H14N2O5S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">364.31159999999977</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/C16H14N2O5S2/c19-15(20)12(10-24-16(21)11-6-2-1-3-7-11)17-25-14-9-5-4-8-13(14)18(22)23/h1-9,12,17,19H,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,20,19,21,22,18,17,11,15,10,14,13,12,16,8,9,3,4,5,6,7,1,2/E:(2,3)(6,7)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:39SSOO1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s6s7;s8;s1s10;s3s4s10;s2;s9s13;;s1s5s15;s13;s14;s17;s18s19;s15;s15;s21;s22;s23s24;s10;s11;s11;s8;s17;s18;s19;s20;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26933.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=000290747-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">000290747</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">32 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">31.9720718 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000211 0.000047 0.105282 0.027515</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">-9.608373e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2358.8236455807</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">680</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">98</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">98</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="2.62692"
                                 y3="0.138678"
                                 z3="1.930385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.934195"
                                 y3="0.979415"
                                 z3="-0.653182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.307691"
                                 y3="2.583741"
                                 z3="2.843344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.540085"
                                 y3="2.769251"
                                 z3="0.532979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.937969"
                                 y3="-0.957359"
                                 z3="-0.483296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.144369"
                                 y3="1.365188"
                                 z3="-2.099231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.982764"
                                 y3="2.053007"
                                 z3="-1.827182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.642879"
                                 y3="0.098712"
                                 z3="0.243373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.939186"
                                 y3="1.18067"
                                 z3="-1.673608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.259179"
                                 y3="0.628034"
                                 z3="1.551083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.802326"
                                 y3="-0.294855"
                                 z3="2.2178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.239638"
                                 y3="2.091957"
                                 z3="1.53226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.287597"
                                 y3="-0.276877"
                                 z3="-0.47282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.601686"
                                 y3="-0.06353"
                                 z3="-0.97744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.310338"
                                 y3="-0.526208"
                                 z3="-0.26003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.898984"
                                 y3="-0.536919"
                                 z3="0.213979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.031006"
                                 y3="-1.505439"
                                 z3="0.183377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.626436"
                                 y3="-1.03339"
                                 z3="-0.832697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.041223"
                                 y3="-2.473918"
                                 z3="0.328685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.34716"
                                 y3="-2.241744"
                                 z3="-0.177567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.546592"
                                 y3="-0.885297"
                                 z3="-1.616693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.406355"
                                 y3="-0.176481"
                                 z3="0.574195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.858436"
                                 y3="-0.891004"
                                 z3="-2.128892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.717364"
                                 y3="-0.183236"
                                 z3="0.056035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.9466"
                                 y3="-0.539448"
                                 z3="-1.294351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.150091"
                                 y3="0.619879"
                                 z3="2.210889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.645651"
                                 y3="-1.330595"
                                 z3="1.875962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.71852"
                                 y3="-0.240014"
                                 z3="3.313993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.145321"
                                 y3="-0.213072"
                                 z3="-0.345556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.012784"
                                 y3="-1.664933"
                                 z3="0.555677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.613703"
                                 y3="-0.805078"
                                 z3="-1.243553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.81131"
                                 y3="-3.417326"
                                 z3="0.836133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.12987"
                                 y3="-2.997931"
                                 z3="-0.062871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.691186"
                                 y3="-1.151246"
                                 z3="-2.245759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.239499"
                                 y3="0.089615"
                                 z3="1.623645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.034971"
                                 y3="-1.165286"
                                 z3="-3.174219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.559648"
                                 y3="0.085201"
                                 z3="0.702116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.966948"
                                 y3="-0.54354"
                                 z3="-1.693245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.647495"
                                 y3="3.519277"
                                 z3="2.835588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                        </bondArray>
                        <formula concise="C16H14N2O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">364.31159999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14N2O5S2/c19-15(20)12(10-24-16(21)11-6-2-1-3-7-11)17-25-14-9-5-4-8-13(14)18(22)23/h1-9,12,17,19H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,20,19,21,22,18,17,11,15,10,14,13,12,16,8,9,3,4,5,6,7,1,2/E:(2,3)(6,7)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:39SSOO1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s6s7;s8;s1s10;s3s4s10;s2;s9s13;;s1s5s15;s13;s14;s17;s18s19;s15;s15;s21;s22;s23s24;s10;s11;s11;s8;s17;s18;s19;s20;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 5.308995 0.000000 3.491511 4.452596 0.000000 3.636968 3.276057 2.329422 0.000000 2.738943 4.332852 5.124815 4.107860 0.000000 9.730244 4.468271 8.218455 7.319962 8.563274 0.000000 7.840401 2.593745 6.364236 5.151653 6.776682 2.284654 0.000000 3.679564 1.801928 3.720054 2.935141 2.881685 6.112131 4.388770 0.000000 8.445145 3.179897 7.064077 6.116782 7.299539 1.291382 1.303572 4.827391 0.000000 2.951763 2.790687 2.411653 2.502033 3.388160 6.964456 5.225735 1.462024 5.710211 0.000000 1.897288 4.165915 2.987019 3.506585 3.004083 8.345602 6.691145 2.478281 7.091205 1.556608 0.000000 3.110131 3.277111 1.401936 1.244009 4.030524 7.380479 5.395929 2.532408 6.158592 1.546688 2.546263 0.000000 6.397624 1.855397 5.666231 4.994164 5.269697 3.674607 2.783148 2.765598 2.508801 3.753180 4.895634 4.698203 0.000000 7.794170 2.882427 6.760800 6.061668 6.618927 2.383175 2.363230 4.145945 1.465124 5.072382 6.282230 5.863714 1.423723 0.000000 2.841459 6.435500 5.943391 5.069884 2.421544 10.782437 8.825183 5.017798 9.511326 5.049048 4.301083 5.161171 7.605002 8.952816 0.000000 1.864537 5.139149 4.833930 4.073932 1.259568 9.526342 7.631023 3.598567 8.243179 3.622010 2.910304 3.964968 6.230016 7.609443 1.488865 0.000000 6.145509 2.842063 5.911321 5.581029 5.043368 4.810803 4.196514 2.877508 3.782159 3.755709 4.505422 5.045578 1.416262 2.427681 7.419625 6.008640 0.000000 8.782155 4.209068 7.861983 7.372322 7.572852 2.761438 3.635451 5.222588 2.466071 6.103293 7.154016 7.054902 2.484349 1.418341 9.966176 8.603767 2.826923 0.000000 7.338612 4.162828 7.128568 6.965697 6.221736 5.005670 5.014402 4.263150 4.262808 5.041847 5.637113 6.373506 2.457102 2.798223 8.595855 7.206358 1.406984 2.436561 0.000000 8.584627 4.717033 8.024248 7.763672 7.403798 4.163928 4.798718 5.271165 3.757326 6.091913 6.880722 7.274392 2.861761 2.437241 9.809033 8.429628 2.457030 1.402608 1.419742 0.000000 4.161181 6.812203 7.063599 5.833430 2.845118 10.935912 9.023738 5.599886 9.708318 5.951505 5.391798 6.109812 7.940601 9.207331 1.423129 2.487436 7.813118 10.204268 8.947557 10.089468 0.000000 3.108671 7.531681 6.226093 5.688552 3.709145 11.955885 9.944485 6.064520 10.673551 5.805155 4.890044 5.723519 8.757347 10.128238 1.421089 2.558629 8.550317 11.155094 9.726008 10.975816 2.457967 0.000000 5.289676 8.148698 8.222393 6.983400 4.252346 12.213051 10.276548 6.991014 11.003988 7.298966 6.694279 7.339822 9.315023 10.555790 2.454043 3.791145 9.205775 11.558663 10.322236 11.454150 1.408302 2.832243 0.000000 4.510937 8.758094 7.517258 6.863194 4.871628 13.132668 11.092341 7.368023 11.862844 7.180911 6.298679 7.022583 10.019366 11.366763 2.451795 3.837977 9.838453 12.404919 11.003125 12.241110 2.828986 1.409709 2.452060 0.000000 5.433085 9.032528 8.423179 7.438418 5.091055 13.253261 11.245254 7.769944 12.015596 7.834715 7.081464 7.739339 10.270474 11.562432 2.831938 4.319521 10.132593 12.591201 11.274248 12.461202 2.446130 2.448584 1.415680 1.415266 0.000000 3.817859 2.991152 2.526239 3.208096 4.391176 6.638933 5.136527 2.097617 5.455368 1.108663 2.156089 2.135158 3.546181 4.748263 6.102069 4.660562 3.487925 5.659892 4.633888 5.613287 7.026246 6.804406 8.380687 8.196660 8.898716 0.000000 2.467215 4.288161 4.046242 4.315494 2.715785 8.317077 6.825267 2.523604 7.077874 2.181855 1.101888 3.463645 4.700802 6.105891 4.317341 2.910261 4.051323 6.838438 5.066364 6.400075 5.254928 5.068617 6.588264 6.441604 7.097799 2.672305 0.000000 2.387419 4.925686 2.892038 4.101409 4.052289 8.887008 7.334282 3.375922 7.674904 2.194824 1.100759 2.973548 5.512738 6.837553 5.075106 3.801666 5.045890 7.621217 6.046284 7.279450 6.275523 5.430131 7.514487 6.826686 7.753417 2.334087 1.806270 0.000000 3.385553 2.416826 4.244716 3.133993 1.945899 6.717625 4.936741 1.032137 5.436768 2.113840 2.647478 2.974600 3.435869 4.791212 4.177647 2.828536 3.469731 5.850078 4.805536 5.857566 4.630212 5.340951 6.023252 6.584369 6.874891 2.984512 2.536598 3.704265 0.000000 5.164270 2.908624 5.354368 5.116605 4.145911 5.770629 4.835485 2.254910 4.650914 3.053467 3.544659 4.487911 2.147010 3.408424 6.476414 5.051202 1.095820 3.922360 2.195574 3.462430 6.953592 7.566998 8.352364 8.869078 9.217368 2.950310 2.987007 4.135060 2.752733 0.000000 9.815991 5.042891 8.723102 8.191982 8.586750 2.379604 3.928245 6.219206 2.632898 7.088284 8.199926 7.941425 3.454853 2.160769 10.971771 9.627436 3.919484 1.093446 3.445956 2.191909 11.166819 12.172967 12.503818 13.408690 13.563000 6.619269 7.918697 8.651706 6.844069 5.014483 0.000000 7.435950 5.007290 7.550356 7.569695 6.391130 6.077168 6.086640 4.769994 5.358402 5.430813 5.739727 6.873643 3.442391 3.893801 8.690299 7.328838 2.165705 3.429698 1.095620 2.183670 9.070945 9.774305 10.424858 11.041778 11.338156 5.027033 5.029930 6.062546 5.226716 2.526704 4.359167 0.000000 9.512768 5.811320 9.002407 8.837631 8.332510 4.814954 5.764966 6.307936 4.633887 7.086429 7.782250 8.307950 3.956098 3.432563 10.730621 9.362341 3.448352 2.169216 2.188687 1.094353 10.993836 11.893314 12.346136 13.152493 13.362438 6.561763 7.242014 8.118483 6.871199 4.371485 2.537067 2.521869 0.000000 4.498527 6.222614 7.162202 5.746401 2.493519 10.153426 8.326581 5.151921 8.958153 5.760836 5.385376 6.058463 7.253361 8.459520 2.171898 2.656180 7.156397 9.424899 8.256353 9.335861 1.094611 3.441528 2.185945 3.923398 3.446331 6.814437 5.127966 6.370081 4.130872 6.375515 10.359295 8.421438 10.228802 0.000000 2.630982 7.578758 5.659599 5.518559 4.054067 12.044889 10.040580 6.042152 10.754902 5.525452 4.493255 5.386681 8.788677 10.180276 2.188792 2.803161 8.545164 11.196575 9.714959 10.988947 3.454036 1.095442 3.927624 2.171620 3.438694 6.438392 4.814987 4.837890 5.469920 7.537546 12.227825 9.738375 11.901253 4.348482 0.000000 6.274720 8.629193 9.114165 7.708286 4.906091 12.485801 10.607871 7.607319 11.321990 8.072224 7.563868 8.145334 9.746646 10.916876 3.446052 4.659307 9.673732 11.894895 10.747676 11.819120 2.172453 3.927277 1.095036 3.444506 2.180973 9.154852 7.387586 8.439056 6.602728 8.884151 12.800241 10.867560 12.689461 2.521024 5.022654 0.000000 5.083632 9.631693 7.963570 7.517114 5.839127 14.045853 11.979018 8.215356 12.769689 7.883493 6.935643 7.635362 10.916698 12.277666 3.443481 4.727272 10.721995 13.322151 11.885653 13.144360 3.923933 2.172904 3.444083 1.094953 2.179884 8.855610 7.154422 7.329986 7.493919 9.732208 14.333949 11.898922 14.053249 5.018343 2.496463 4.349061 0.000000 6.489377 10.071433 9.435292 8.431426 6.163101 14.245608 12.229293 8.848282 13.020813 8.920057 8.166390 8.778442 11.323662 12.598149 3.927493 5.414961 11.198301 13.629401 12.329263 13.507281 3.438240 3.439862 2.180904 2.179738 1.095556 9.985800 8.182914 8.815002 7.943760 10.291269 14.589928 12.384820 14.401473 4.353931 4.340694 2.512446 2.509773 0.000000 4.020692 5.028672 0.995367 2.424064 5.720191 8.667292 6.732806 4.481619 7.550691 3.291094 3.866942 1.975412 6.390720 7.411450 6.274171 5.328674 6.768557 8.575856 8.011681 8.843323 7.377400 6.435781 8.441004 7.633992 8.556189 3.468151 4.943900 3.790275 4.929735 6.257085 9.384265 8.485000 9.839092 7.543071 5.858147 9.332085 8.007649 9.517941 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H14N2O5S2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.794626"
                                 y3="1.319568"
                                 z3="1.088743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-1.979746"
                                 y3="0.157824"
                                 z3="-0.921519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.488731"
                                 y3="3.731122"
                                 z3="0.060199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.530709"
                                 y3="2.136994"
                                 z3="-1.637799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.945868"
                                 y3="-1.174262"
                                 z3="0.338922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.300999"
                                 y3="-0.482125"
                                 z3="-1.861028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.144496"
                                 y3="0.093363"
                                 z3="-2.348829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.59704"
                                 y3="0.177283"
                                 z3="0.233769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.06103"
                                 y3="-0.340047"
                                 z3="-1.529427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.125006"
                                 y3="1.484677"
                                 z3="0.6870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.011534"
                                 y3="1.315087"
                                 z3="1.737021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.329903"
                                 y3="2.433635"
                                 z3="-0.446481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.279047"
                                 y3="-0.497513"
                                 z3="0.2295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.634639"
                                 y3="-0.674256"
                                 z3="-0.168146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.315609"
                                 y3="-0.815786"
                                 z3="-0.00705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.947442"
                                 y3="-0.415031"
                                 z3="0.422175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.9369"
                                 y3="-0.847509"
                                 z3="1.558498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.617256"
                                 y3="-1.176921"
                                 z3="0.72263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.905029"
                                 y3="-1.349418"
                                 z3="2.447552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.253151"
                                 y3="-1.515056"
                                 z3="2.034271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.452679"
                                 y3="-2.070226"
                                 z3="-0.66499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.464597"
                                 y3="-0.008201"
                                 z3="0.21004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.719099"
                                 y3="-2.506224"
                                 z3="-1.100194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.729738"
                                 y3="-0.449279"
                                 z3="-0.228308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.860237"
                                 y3="-1.696858"
                                 z3="-0.883665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.959831"
                                 y3="2.003491"
                                 z3="1.199866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.85687"
                                 y3="0.372972"
                                 z3="2.287163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.014015"
                                 y3="2.166315"
                                 z3="2.434928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.149977"
                                 y3="-0.499788"
                                 z3="0.012757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.888175"
                                 y3="-0.720491"
                                 z3="1.849811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.640124"
                                 y3="-1.287504"
                                 z3="0.352311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.609252"
                                 y3="-1.616882"
                                 z3="3.468023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.002921"
                                 y3="-1.906275"
                                 z3="2.728822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.557495"
                                 y3="-2.679527"
                                 z3="-0.824896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.374732"
                                 y3="0.953687"
                                 z3="0.726459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.819165"
                                 y3="-3.470951"
                                 z3="-1.608516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="7.613137"
                                 y3="0.174814"
                                 z3="-0.057905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.845204"
                                 y3="-2.036118"
                                 z3="-1.222761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="0.800741"
                                 y3="4.339873"
                                 z3="-0.662869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a29" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a33" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a34" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a35" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a36" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                        </bondArray>
                        <formula concise="C16H14N2O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">364.31159999999977</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H14N2O5S2/c19-15(20)12(10-24-16(21)11-6-2-1-3-7-11)17-25-14-9-5-4-8-13(14)18(22)23/h1-9,12,17,19H,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,23,24,20,19,21,22,18,17,11,15,10,14,13,12,16,8,9,3,4,5,6,7,1,2/E:(2,3)(6,7)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1/rA:39SSOO1O1O1O1NNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;s6s7;s8;s1s10;s3s4s10;s2;s9s13;;s1s5s15;s13;s14;s17;s18s19;s15;s15;s21;s22;s23s24;s10;s11;s11;s8;s17;s18;s19;s20;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3664751 0.0789812 0.0759666</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= 17391 NPrTT= 88136 LenC2= 13462 LenP2D= 40170.</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= 294 RedAO= T EigKep= 7.19D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 273 273 273 273 273 MxSgAt= 39 MxSgA2= 39.</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">-1897.59060029520</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1897.05327338859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.537326906607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1897.76586384633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.712590457741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1896.42179508153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.344068764804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.13552579161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.713730710081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.19271153964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057185748034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.22573459376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033023054121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.23059084307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004856249306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.23455025785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003959414778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.23477085561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000220597761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.23479189046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021034853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.23494092108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000149030622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.23494260067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001679589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.23491695637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000025644304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.23494491846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027962091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.23494757801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002659550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.23494761163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.23494761391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.23494761413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.23494761409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1898.23494761410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1898.23494761</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.890964313203e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-9.184968409236e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.036945502837e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      281944 IEndB=      281944 NGot=   939524096 MDV=   939345523</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939345523 LenY=   939258646</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 939523408 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 650000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 1.03D+03 1.83D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 1.09D+03 9.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 3.42D+00 1.73D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 3.45D-03 5.43D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">107 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 7.56D-07 7.44D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 5.62D-11 8.57D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 1.22D-14 1.55D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 601 with 120 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 262.43 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">383.695 13.385 197.807 -17.744 6.920 205.793</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">721.870 72.713 398.534 -25.364 26.100 454.753</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">PT4699.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-12T01:56:45.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="98">-88.13002 -88.11700 -18.82147 -18.79602 -18.79206 -18.79071 -18.77931 -14.20201 -14.01370 -10.04590 -10.03132 -9.97659 -9.97489 -9.96306 -9.96083 -9.94897 -9.93798 -9.93648 -9.93356 -9.93345 -9.93319 -9.93307 -9.93183 -9.92772 -9.92362 -7.72751 -7.71832 -5.75147 -5.74601 -5.74112 -5.73648 -5.73573 -5.72901 -1.10034 -1.02719 -0.98809 -0.94963 -0.94549 -0.84942 -0.81506 -0.80625 -0.75778 -0.73914 -0.72782 -0.71298 -0.70271 -0.68422 -0.65181 -0.62524 -0.62342 -0.59163 -0.57125 -0.56490 -0.54794 -0.53732 -0.51717 -0.49298 -0.48008 -0.46835 -0.46127 -0.45892 -0.44992 -0.44452 -0.44278 -0.43457 -0.42594 -0.42017 -0.41536 -0.41376 -0.40833 -0.40347 -0.40010 -0.39190 -0.38985 -0.37672 -0.35919 -0.35368 -0.35158 -0.34624 -0.34262 -0.33871 -0.33573 -0.32835 -0.32071 -0.31565 -0.28737 -0.27890 -0.25944 -0.25929 -0.25341 -0.25314 -0.25291 -0.24722 -0.24319 -0.23819 -0.23319 -0.21053 -0.20510</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="196">-0.13016 -0.11609 -0.06399 -0.06226 -0.05664 -0.04300 -0.02701 -0.02418 -0.01594 0.00160 0.00694 0.03074 0.08055 0.08167 0.08309 0.08550 0.09552 0.10187 0.10978 0.11138 0.11353 0.11897 0.12534 0.12682 0.13417 0.14242 0.14534 0.14570 0.15383 0.16731 0.17679 0.18416 0.18898 0.19657 0.19999 0.20797 0.21360 0.22150 0.22884 0.23832 0.24422 0.24806 0.25241 0.25755 0.25943 0.26386 0.27278 0.29103 0.29201 0.30058 0.30756 0.31405 0.31482 0.31554 0.32362 0.32691 0.33088 0.33411 0.33863 0.34632 0.34821 0.35445 0.35973 0.36319 0.36595 0.37128 0.37258 0.37530 0.38040 0.38221 0.38683 0.38709 0.39342 0.39997 0.40313 0.41331 0.42683 0.43849 0.44481 0.45478 0.45978 0.46756 0.46994 0.47718 0.48160 0.49430 0.50223 0.51103 0.52081 0.52942 0.54218 0.55222 0.56989 0.57458 0.58156 0.58690 0.58980 0.59522 0.60058 0.61328 0.61728 0.62417 0.63165 0.63827 0.64232 0.65680 0.65900 0.68285 0.68953 0.69205 0.69828 0.70563 0.71612 0.72631 0.73945 0.75607 0.76573 0.77837 0.79170 0.81634 0.81757 0.82372 0.85820 0.87460 0.87849 0.88646 0.89722 0.90778 0.91733 0.93192 0.93975 0.94820 0.96213 0.97325 0.99491 1.00038 1.01832 1.02797 1.03723 1.06488 1.07840 1.09757 1.10785 1.12069 1.14047 1.15878 1.17329 1.18126 1.22392 1.23347 1.25326 1.27327 1.29484 1.32631 1.37485 1.40843 1.45764 1.48034 1.55673 1.59867 1.63412 1.72599 1.75205 5.11402 5.13577 5.14491 5.16361 5.28537 5.29431 7.45138 7.48731 22.24924 22.25378 22.37812 22.47161 22.52774 22.52831 22.54150 22.55273 22.57038 22.60917 22.64275 22.64806 22.65386 22.65765 22.74728 22.75673 31.35531 31.47372 41.44809 41.45629 41.50703 41.53562 41.56008 191.70367 191.74483</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="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">S S O O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">0.162316 0.445767 -0.420422 -0.202356 -0.220040 -0.213964 -0.206327 -0.748386 0.010089 -0.063784 -0.685571 0.194563 -0.407381 0.448883 0.408364 -0.217059 -0.114954 -0.340257 -0.247076 -0.204105 -0.340709 -0.307724 -0.217325 -0.225835 -0.217339 0.278430 0.295454 0.285519 0.390290 0.296155 0.285793 0.235969 0.240016 0.275885 0.248766 0.239318 0.236725 0.238402 0.383909</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">S S O O O O O N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">0.162316 0.445767 -0.036513 -0.202356 -0.220040 -0.213964 -0.206327 -0.358095 0.010089 0.214646 -0.104599 0.194563 -0.407381 0.448883 0.408364 -0.217059 0.181201 -0.054465 -0.011107 0.035911 -0.064824 -0.058958 0.021993 0.010890 0.021063</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">2.47942799e+00 -5.27193586e-02 2.30301046e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.83695434e+02 1.33845851e+01 1.97807461e+02 -1.77444919e+01 6.92034987e+00 2.05793064e+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">-2.0200 -0.0014 0.0004 0.0014 3.6592 5.8169 14.0495 17.2763 24.9844</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">13.9800 17.2117 24.9033 25.8584 40.5547 46.0290 61.6110 70.9415 100.7531 101.7725 118.7039 128.5632 147.1092 168.0586 176.9012 207.0351 217.3775 245.9175 264.9002 300.1768 313.7817 340.6446 363.3380 396.8656 407.6509 420.1493 428.7877 434.1089 449.6440 471.3229 495.6380 520.0302 533.1963 559.7955 576.0383 605.0616 612.9160 629.1522 633.4683 642.3707 663.8799 671.7451 676.7895 690.9479 703.5258 724.6268 782.1698 785.2418 789.6587 792.6658 855.0178 857.4099 862.9283 885.4169 899.5713 947.2694 985.4676 989.1503 990.8285 1009.2251 1010.0558 1017.0447 1019.0261 1026.4690 1026.8377 1029.1071 1089.9205 1090.3326 1111.8882 1134.1474 1166.7170 1177.0549 1189.6637 1207.7646 1211.2468 1214.4352 1236.1539 1241.4978 1252.7815 1285.2251 1321.6185 1331.6206 1348.6497 1389.8527 1394.2209 1406.0986 1424.4387 1431.9367 1435.7057 1436.9456 1477.1116 1568.9021 1570.0825 1595.3879 1597.2011 1608.2371 1678.4855 2990.9521 3048.2975 3128.9772 3130.5202 3134.3558 3142.2570 3145.7072 3153.0165 3162.8941 3164.2573 3174.5001 3182.9302 3401.3981 3515.8149</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">7.0240 6.6302 5.1405 7.7407 7.5978 7.8651 10.0003 10.0188 8.1784 8.3860 9.0874 4.8873 8.2734 5.8833 7.8263 7.3055 5.1208 2.8878 8.1910 6.8794 6.2856 9.9631 9.2681 2.7951 10.3185 5.6443 3.9307 3.7903 5.4110 7.9897 3.9308 7.4786 6.8349 2.8935 2.3481 2.2320 5.4707 3.4147 4.0777 6.8024 5.7418 7.4325 8.3357 1.7613 3.8979 3.4641 1.7989 1.8566 3.2649 1.9525 1.3166 3.6499 2.6147 5.5697 1.3376 1.4153 1.3462 5.6263 1.4242 1.3431 1.3528 3.7619 4.6884 2.2671 2.3837 2.6014 2.6995 1.6820 1.9282 1.6463 1.1316 1.0599 1.2159 1.5671 5.2428 2.7620 1.5630 1.3467 1.4442 1.2677 1.3138 1.6104 8.8423 8.9833 5.6144 1.1061 2.2167 1.3246 2.4344 2.1293 2.1745 7.0325 7.3783 6.4919 7.1518 6.0272 9.3652 1.0828 1.0581 1.0874 1.1066 1.0856 1.0887 1.0912 1.0927 1.0935 1.0964 1.1012 1.0978 1.0783 1.0643</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0008 0.0012 0.0019 0.0030 0.0074 0.0098 0.0224 0.0297 0.0489 0.0512 0.0754 0.0476 0.1055 0.0979 0.1443 0.1845 0.1426 0.1029 0.3387 0.3652 0.3646 0.6812 0.7209 0.2594 1.0103 0.5870 0.4258 0.4208 0.6446 1.0457 0.5689 1.1916 1.1449 0.5342 0.4591 0.4814 1.2109 0.7964 0.9641 1.6538 1.4910 1.9760 2.2496 0.4954 1.1367 1.0717 0.6484 0.6745 1.1995 0.7228 0.5671 1.5809 1.1471 2.5726 0.6377 0.7482 0.7703 3.2434 0.8238 0.8060 0.8132 2.2927 2.8685 1.4074 1.4808 1.6232 1.8894 1.1781 1.4045 1.2477 0.9076 0.8652 1.0139 1.3468 4.5319 2.4001 1.4072 1.2229 1.3355 1.2338 1.3521 1.6824 9.4758 10.2241 6.4301 1.2884 2.6500 1.6003 2.9564 2.5904 2.7953 10.1989 10.7165 9.7355 10.7494 9.1846 15.5454 5.7072 5.7930 6.2726 6.3898 6.2836 6.3336 6.3617 6.4005 6.4453 6.4678 6.5382 6.5531 7.3504 7.7512</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.2906 1.1523 0.3291 1.0770 0.2110 0.1429 0.4405 2.4641 0.9668 0.3089 0.3772 1.7922 5.3859 4.9543 12.8385 5.3670 1.2176 7.6609 3.1443 7.5356 3.3922 4.0771 1.3273 0.0722 11.7300 9.7014 3.9456 1.6995 8.4966 9.7702 9.7035 5.4136 5.8509 56.4245 36.3493 75.8061 3.6553 16.7854 42.7946 7.3614 9.8551 80.0172 9.4582 54.2161 24.0275 16.7215 29.0132 49.6339 30.4494 56.4788 1.5519 21.1735 7.4105 163.5141 1.6535 3.0661 4.2151 2.8655 0.4367 0.2519 6.9466 149.5272 5.9645 21.0608 10.0110 185.3570 7.9462 9.6715 41.3339 6.7613 9.9979 2.2651 83.6289 36.7368 214.7259 145.4445 48.8891 37.8215 3.1001 9.6526 3.7925 6.9622 177.9303 4.1821 17.9834 16.0280 16.3622 59.3494 107.6669 31.5065 4.5879 12.5447 173.0490 61.6381 51.6821 16.0270 163.1988 9.4433 7.0787 11.2604 0.5866 0.4646 5.8806 6.0801 13.0829 19.2218 12.4835 23.2696 10.1900 459.5657 27.8166</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">16 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12987">0.02 0.05 -0.08 0.00 0.12 0.02 0.02 0.13 0.06 -0.08 0.18 0.01 -0.05 0.02 0.09 0.05 -0.16 -0.03 0.01 0.06 0.02 0.01 0.13 0.01 0.04 -0.06 -0.01 0.01 0.12 0.02 0.04 0.11 -0.01 -0.02 0.14 0.03 0.04 0.01 0.00 0.05 -0.07 -0.02 -0.05 -0.05 0.02 -0.03 0.01 0.02 0.05 -0.01 -0.01 0.08 -0.17 -0.04 0.08 -0.10 -0.04 0.09 -0.18 -0.05 -0.09 -0.10 0.11 -0.03 -0.05 -0.08 -0.11 -0.16 0.11 -0.05 -0.11 -0.09 -0.09 -0.16 0.01 0.02 0.11 0.05 0.03 0.12 0.01 0.08 0.12 -0.03 0.00 0.11 0.03 0.04 0.06 0.00 0.09 -0.23 -0.06 0.09 -0.11 -0.04 0.12 -0.26 -0.07 -0.11 -0.10 0.18 0.00 -0.01 -0.16 -0.14 -0.20 0.18 -0.04 -0.11 -0.16 -0.11 -0.21 0.00 -0.01 0.15 0.07 0.01 -0.01 0.05 0.06 -0.04 0.05 -0.02 -0.01 0.07 0.01 -0.03 0.09 0.00 -0.03 0.13 0.11 -0.10 -0.15 0.13 -0.11 -0.06 0.01 -0.02 0.10 0.09 -0.07 -0.09 0.01 -0.01 0.09 0.02 -0.01 0.08 0.00 -0.02 0.08 0.00 0.02 0.02 0.02 0.01 -0.04 -0.03 0.01 -0.03 0.00 -0.01 0.06 -0.07 0.10 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      </module>
   </module>
</module>
