<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000252279</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Feb-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="2.83163"
                        y3="-1.30393"
                        z3="-1.23126"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.8317"
                        y3="-1.30095"
                        z3="1.23482"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.8761"
                        y3="2.36381"
                        z3="0.09607"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.87686"
                        y3="2.36239"
                        z3="-0.10312"/>
                  <atom elementType="N"
                        id="a5"
                        x3="5.60472"
                        y3="0.14695"
                        z3="-0.55045"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-5.60506"
                        y3="0.14744"
                        z3="0.54973"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.59569"
                        y3="-0.18874"
                        z3="-0.25712"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.59595"
                        y3="-0.18812"
                        z3="0.25755"/>
                  <atom elementType="N"
                        id="a9"
                        x3="6.57281"
                        y3="0.73961"
                        z3="1.56575"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-6.57318"
                        y3="0.73387"
                        z3="-1.56818"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.72066"
                        y3="0.54933"
                        z3="-1.67361"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.72111"
                        y3="0.55319"
                        z3="1.67177"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.23586"
                        y3="0.46579"
                        z3="-1.34098"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.23628"
                        y3="0.4690"
                        z3="1.33943"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.2355"
                        y3="-1.36477"
                        z3="-0.53051"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.23555"
                        y3="-1.36348"
                        z3="0.53427"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.63905"
                        y3="-2.61628"
                        z3="-0.27189"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.63886"
                        y3="-2.61562"
                        z3="0.27923"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.99721"
                        y3="1.17573"
                        z3="0.34927"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.99771"
                        y3="1.17356"
                        z3="-0.35292"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.98763"
                        y3="-0.08679"
                        z3="-2.55074"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.96888"
                        y3="1.60547"
                        z3="-1.96609"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.98799"
                        y3="-0.08048"
                        z3="2.55071"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.96955"
                        y3="1.61011"
                        z3="1.96123"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.98844"
                        y3="0.99214"
                        z3="-0.39359"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.61308"
                        y3="0.95351"
                        z3="-2.11751"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.61363"
                        y3="0.95908"
                        z3="2.11458"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.98894"
                        y3="0.99267"
                        z3="0.39054"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.39927"
                        y3="-0.77711"
                        z3="-0.16442"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.3994"
                        y3="-0.77768"
                        z3="0.16635"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.15931"
                        y3="-3.54837"
                        z3="-0.49562"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.15894"
                        y3="-3.54716"
                        z3="0.50563"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.05428"
                        y3="1.45287"
                        z3="2.10285"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.9918"
                        y3="-0.1738"
                        z3="1.63766"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-7.05476"
                        y3="1.44549"
                        z3="-2.10733"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.99202"
                        y3="-0.17982"
                        z3="-1.63749"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <formula concise="C10H16N6O2S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.27599999999984</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/C10H16N6O2S2/c11-9(17)13-3-5-19-7-1-2-8(16-15-7)20-6-4-14-10(12)18/h1-2,13-14H,3-6,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,11,12,13,14,15,16,19,20,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,15.2,16.2,17.1,18.1/rA:36SSO1O1NNN2N2NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s5;s6;s1s11;s2s12;s1s7;s2s8;s15;s16s17;s3s5s9;s4s6s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s17;s18;s9;s9;s10;s10;/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-4991.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=000252279.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">000252279</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">32 32 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">13 15 14 16 19 20 11 19 29 12 20 30 8 15 16 19 33 34 20 35 36 13 21 22 14 23 24 25 26 27 28 17 18 18 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.8186 1.7442 1.8186 1.7442 1.2208 1.2208 1.4849 1.4219 1.0223 1.4849 1.4219 1.0223 1.298 1.3664 1.3664 1.4147 1.0144 1.0075 1.4147 1.0144 1.0075 1.5239 1.1159 1.1237 1.5239 1.1159 1.1237 1.1117 1.1085 1.1085 1.1117 1.4103 1.4103 1.3917 1.0906 1.0906</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">13 14 11 11 19 12 12 20 8 7 19 19 33 20 20 35 5 5 5 13 13 21 6 6 6 14 14 23 1 1 1 11 11 25 2 2 2 12 12 27 1 1 7 2 2 8 15 15 18 16 16 17 3 3 5 4 4 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 2 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">15 16 19 29 29 20 30 30 15 16 33 34 34 35 36 36 13 21 22 21 22 22 14 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 7 17 17 8 18 18 18 31 31 17 32 32 5 9 9 6 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">105.1637 105.1637 116.5433 114.2609 118.0679 116.5434 114.2609 118.0679 120.6372 120.6371 115.5726 120.6692 113.7205 115.5725 120.669 113.7202 113.5868 107.3154 108.6663 111.9264 108.8797 106.1615 113.5866 107.3154 108.6665 111.9264 108.8797 106.1615 106.4445 111.0923 110.2152 112.1425 111.7393 105.2864 106.4444 110.2154 111.0921 111.7395 112.1427 105.2863 118.6096 119.4484 121.9403 118.6096 119.4483 121.9404 117.4224 121.268 121.3096 117.4224 121.268 121.3096 123.0593 121.2467 115.6808 123.0594 121.2467 115.6808</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">15 15 15 13 13 16 16 16 14 14 19 19 19 29 29 29 11 11 29 29 20 20 20 30 30 30 12 12 30 30 15 8 8 7 7 33 33 34 34 35 35 36 36 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 1 1 7 7 2 2 8 8 15 15 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">13 13 13 15 15 14 14 14 16 16 11 11 11 11 11 11 19 19 19 19 12 12 12 12 12 12 20 20 20 20 8 15 15 16 16 19 19 19 19 20 20 20 20 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">11 25 26 7 17 12 27 28 8 18 13 21 22 13 21 22 3 9 3 9 14 23 24 14 23 24 4 10 4 10 16 1 17 2 18 3 5 3 5 4 6 4 6 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 18 31 18 31 17 32 17 32 16 32 16 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">168.5147 46.1671 -70.1385 2.3537 -178.113 168.5136 -70.1393 46.166 2.356 -178.111 -89.4185 146.3238 31.9261 53.9069 -70.3509 175.2514 -15.2323 166.0721 -157.1278 24.1766 -89.4188 146.3235 31.9258 53.9067 -70.351 175.2513 -15.2323 166.072 -157.1279 24.1764 -0.1105 179.6146 0.0935 179.6157 0.0948 -13.0419 165.6794 -156.3892 22.3321 -13.0411 165.6803 -156.3872 22.3341 -70.7172 50.9648 168.914 51.0075 172.6895 -69.3613 168.0576 -70.2604 47.6888 -70.7185 168.9124 50.9632 51.0061 -69.3629 172.6878 168.0562 47.6872 -70.262 -179.5731 0.4045 -0.056 179.9216 -179.5742 0.4028 -0.0573 179.9197 0.0377 -179.9393 -179.94 0.0831</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">177</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 12880 NPrTT= 64012 LenC2= 9645 LenP2D= 29196.</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= 248 RedAO= T EigKep= 1.74D-03 NBF= 248</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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 15 out of a maximum of 177</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="102">0.00163 0.00219 0.00246 0.00442 0.00450 0.00569 0.00696 0.00926 0.00974 0.01108 0.01284 0.01397 0.01402 0.01479 0.01498 0.01508 0.01806 0.02000 0.02032 0.02089 0.02095 0.02284 0.02442 0.04062 0.04197 0.04914 0.05002 0.05030 0.05343 0.05424 0.05489 0.05516 0.05722 0.09441 0.09542 0.11431 0.11473 0.12390 0.12892 0.13664 0.14192 0.15218 0.15847 0.15890 0.15976 0.16000 0.16000 0.16000 0.16006 0.19834 0.21037 0.21993 0.22005 0.22032 0.22138 0.22369 0.22470 0.24122 0.24704 0.24739 0.25000 0.25000 0.25000 0.25001 0.25039 0.25064 0.26732 0.27346 0.29541 0.29996 0.31061 0.31197 0.31671 0.31981 0.31992 0.32426 0.32551 0.32761 0.32807 0.33345 0.34014 0.34738 0.34746 0.37375 0.39896 0.41704 0.42171 0.42270 0.43271 0.43325 0.43971 0.44324 0.45227 0.45243 0.45765 0.46394 0.47438 0.48999 0.49865 0.57889 0.90263 0.95038</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.26917191D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00108038 0.00000041</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000016 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="167">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="167">3.61572 3.45246 3.61571 3.45243 2.40003 2.40004 2.76274 2.63924 1.92984 2.76276 2.63925 1.92983 2.61113 2.57055 2.57057 2.63682 1.92037 1.92250 2.63681 1.92037 1.92250 2.90474 2.09529 2.09048 2.90472 2.09529 2.09048 2.08321 2.08242 2.08242 2.08320 2.69952 2.69952 2.63626 2.06715 2.06715 1.78662 1.78665 2.11189 2.05154 2.11800 2.11183 2.05159 2.11800 2.08523 2.08522 2.03640 2.16309 2.08237 2.03640 2.16309 2.08237 1.97139 1.93351 1.85347 1.92652 1.90004 1.87471 1.97143 1.93351 1.85345 1.92654 1.90001 1.87469 1.92859 1.84136 1.85189 1.96453 1.94296 1.92857 1.92855 1.85191 1.84142 1.94295 1.96453 1.92855 2.08056 2.05783 2.14479 2.08055 2.05784 2.14479 2.05317 2.11113 2.11889 2.05317 2.11113 2.11889 2.14581 2.12970 2.00766 2.14580 2.12969 2.00767 2.24927 0.12135 -1.92557 -0.05206 3.08677 2.25142 -1.92345 0.12349 -0.05271 3.08610 -2.08907 2.02259 -0.00774 0.98968 -1.18185 3.07100 -0.04506 3.10342 -3.12139 0.02709 -2.08874 2.02287 -0.00743 0.98990 -1.18168 3.07121 -0.04502 3.10329 -3.12125 0.02706 -0.00441 -3.14072 0.00378 -3.14077 0.00375 0.01287 -3.13554 3.09867 -0.04974 0.01277 -3.13548 3.09861 -0.04963 -1.13600 0.91765 3.09403 1.03934 3.09300 -1.01381 3.09299 -1.13655 1.03983 -1.13673 3.09331 0.91697 1.03866 -1.01449 3.09235 3.09228 1.03913 -1.13721 -3.14101 -0.00069 -0.00229 3.13803 -3.14096 -0.00069 -0.00226 3.13800 0.00141 -3.13885 -3.13890 0.00402</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="167">0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="167">-0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00004 0.00004 0.00004 0.00007 0.00007 0.00005 0.00004 0.00004 -0.00018 -0.00019 -0.00018 -0.00012 -0.00013 -0.00012 0.00011 -0.00005 0.00004 -0.00012 -0.00020 -0.00021 -0.00020 -0.00011 -0.00012 -0.00011 -0.00003 0.00011 -0.00013 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00012 0.00004 -0.00005 0.00011 0.00001 -0.00013 0.00012 -0.00002 0.00002 0.00003 0.00001 0.00003 0.00005 0.00002 0.00002 0.00004 0.00001 0.00002 0.00000 0.00003 0.00003 0.00002 0.00004 0.00002 0.00001 0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="167">0.00002 -0.00005 0.00002 -0.00006 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00005 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 0.00000 0.00005 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00003 -0.00003 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00004 0.00001 0.00005 -0.00004 -0.00004 0.00005 -0.00004 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00006 -0.00001 0.00004 -0.00004 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00021 0.00015 0.00017 0.00045 0.00029 -0.00092 -0.00095 -0.00097 0.00028 0.00031 0.00049 0.00047 0.00047 0.00039 0.00037 0.00037 -0.00021 -0.00018 -0.00011 -0.00008 0.00051 0.00047 0.00046 0.00038 0.00033 0.00033 -0.00026 -0.00017 -0.00012 -0.00003 -0.00009 -0.00009 0.00008 0.00006 0.00004 -0.00016 -0.00019 -0.00041 -0.00044 -0.00015 -0.00023 -0.00036 -0.00044 -0.00012 -0.00010 -0.00007 -0.00010 -0.00008 -0.00005 -0.00010 -0.00008 -0.00005 -0.00017 -0.00014 -0.00016 -0.00013 -0.00011 -0.00013 -0.00013 -0.00011 -0.00012 0.00014 0.00003 -0.00002 -0.00013 0.00000 -0.00005 0.00002 -0.00003 -0.00003 0.00003 0.00008 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="167">0.00001 -0.00005 0.00001 -0.00005 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00006 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 0.00004 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00003 -0.00004 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00003 -0.00004 0.00000 0.00006 -0.00003 -0.00004 0.00005 -0.00004 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00007 -0.00003 0.00004 -0.00004 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00025 0.00017 0.00021 0.00049 0.00033 -0.00085 -0.00088 -0.00092 0.00033 0.00035 0.00031 0.00027 0.00029 0.00027 0.00023 0.00025 -0.00010 -0.00024 -0.00006 -0.00020 0.00032 0.00026 0.00026 0.00027 0.00021 0.00022 -0.00029 -0.00006 -0.00025 -0.00001 -0.00011 -0.00007 0.00010 0.00007 0.00005 -0.00028 -0.00015 -0.00047 -0.00034 -0.00013 -0.00036 -0.00024 -0.00047 -0.00010 -0.00007 -0.00007 -0.00007 -0.00004 -0.00004 -0.00008 -0.00005 -0.00004 -0.00015 -0.00014 -0.00013 -0.00010 -0.00009 -0.00008 -0.00011 -0.00010 -0.00009 0.00015 0.00004 -0.00002 -0.00013 0.00001 -0.00005 0.00003 -0.00003 -0.00004 0.00001 0.00007 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="167">3.61573 3.45241 3.61572 3.45238 2.40003 2.40003 2.76272 2.63925 1.92984 2.76274 2.63926 1.92984 2.61119 2.57053 2.57054 2.63682 1.92037 1.92249 2.63681 1.92037 1.92249 2.90479 2.09529 2.09048 2.90476 2.09529 2.09047 2.08323 2.08241 2.08241 2.08321 2.69955 2.69955 2.63623 2.06715 2.06715 1.78665 1.78665 2.11187 2.05155 2.11800 2.11181 2.05161 2.11800 2.08523 2.08521 2.03640 2.16310 2.08235 2.03640 2.16311 2.08236 1.97142 1.93351 1.85344 1.92653 1.90002 1.87470 1.97145 1.93352 1.85342 1.92657 1.89997 1.87469 1.92865 1.84133 1.85185 1.96458 1.94292 1.92856 1.92854 1.85191 1.84140 1.94293 1.96460 1.92852 2.08060 2.05779 2.14479 2.08058 2.05780 2.14480 2.05317 2.11110 2.11892 2.05317 2.11110 2.11891 2.14580 2.12969 2.00767 2.14579 2.12969 2.00768 2.24952 0.12153 -1.92536 -0.05157 3.08709 2.25057 -1.92432 0.12257 -0.05238 3.08645 -2.08875 2.02286 -0.00745 0.98995 -1.18162 3.07125 -0.04516 3.10319 -3.12146 0.02689 -2.08842 2.02313 -0.00717 0.99018 -1.18147 3.07142 -0.04531 3.10323 -3.12149 0.02705 -0.00452 -3.14079 0.00388 -3.14070 0.00381 0.01258 -3.13569 3.09820 -0.05007 0.01263 -3.13584 3.09837 -0.05010 -1.13610 0.91758 3.09396 1.03927 3.09296 -1.01385 3.09291 -1.13659 1.03978 -1.13688 3.09317 0.91684 1.03856 -1.01458 3.09227 3.09217 1.03903 -1.13730 -3.14086 -0.00066 -0.00231 3.13790 -3.14095 -0.00074 -0.00223 3.13797 0.00136 -3.13884 -3.13883 0.00415</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">0.000041 0.000006 0.004920 0.001080</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">-2.827852e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">13 15 14 16 19 20 11 19 29 12 20 30 8 15 16 19 33 34 20 35 36 13 21 22 14 23 24 25 26 27 28 17 18 18 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.9134 1.827 1.9133 1.8269 1.27 1.27 1.462 1.3966 1.0212 1.462 1.3966 1.0212 1.3818 1.3603 1.3603 1.3953 1.0162 1.0173 1.3953 1.0162 1.0173 1.5371 1.1088 1.1062 1.5371 1.1088 1.1062 1.1024 1.102 1.102 1.1024 1.4285 1.4285 1.3951 1.0939 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="58">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">13 14 11 11 19 12 12 20 8 7 19 19 33 20 20 35 5 5 5 13 13 21 6 6 6 14 14 23 1 1 1 11 11 25 2 2 2 12 12 27 1 1 7 2 2 8 15 15 18 16 16 17 3 3 5 4 4 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 2 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">15 16 19 29 29 20 30 30 15 16 33 34 34 35 36 36 13 21 22 21 22 22 14 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 7 17 17 8 18 18 18 31 31 17 32 32 5 9 9 6 10 10</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">102.366 102.3674 121.0022 117.5444 121.3527 120.9992 117.5476 121.3522 119.475 119.4744 116.6774 123.936 119.3108 116.6772 123.9362 119.3109 112.9522 110.782 106.1959 110.3814 108.8641 107.4128 112.9547 110.7817 106.1946 110.3823 108.8628 107.412 110.4999 105.5023 106.1053 112.5594 111.3236 110.4989 110.4976 106.1064 105.5056 111.323 112.5593 110.4978 119.2074 117.9051 122.8873 119.2069 117.9057 122.8872 117.6378 120.9586 121.4036 117.6379 120.9586 121.4035 122.9458 122.0226 115.0304 122.9452 122.0224 115.0313</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">15 15 15 13 13 16 16 16 14 14 19 19 19 29 29 29 11 11 29 29 20 20 20 30 30 30 12 12 30 30 15 8 8 7 7 33 33 34 34 35 35 36 36 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 1 1 7 7 2 2 8 8 15 15 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">13 13 13 15 15 14 14 14 16 16 11 11 11 11 11 11 19 19 19 19 12 12 12 12 12 12 20 20 20 20 8 15 15 16 16 19 19 19 19 20 20 20 20 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">11 25 26 7 17 12 27 28 8 18 13 21 22 13 21 22 3 9 3 9 14 23 24 14 23 24 4 10 4 10 16 1 17 2 18 3 5 3 5 4 6 4 6 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 18 31 18 31 17 32 17 32 16 32 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">128.8736 6.9529 -110.3272 -2.983 176.8587 128.9967 -110.2054 7.0755 -3.0199 176.8205 -119.6946 115.8859 -0.4437 56.7044 -67.7151 175.9553 -2.5816 177.8129 -178.8427 1.5519 -119.6758 115.9019 -0.4259 56.7173 -67.705 175.9672 -2.5794 177.8057 -178.8344 1.5506 -0.2528 -179.9498 0.2168 -179.9529 0.2151 0.7371 -179.6534 177.5406 -2.8499 0.7315 -179.6496 177.5374 -2.8437 -65.0882 52.5775 177.2746 59.5499 177.2156 -58.0873 177.215 -65.1193 59.5778 -65.1297 177.2336 52.5385 59.5106 -58.1261 177.1788 177.1745 59.5378 -65.1574 -179.9667 -0.0397 -0.1313 179.7957 -179.9637 -0.0397 -0.1296 179.7943 0.0808 -179.8428 -179.8459</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.831628"
                                 y3="-1.303934"
                                 z3="-1.231261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.831697"
                                 y3="-1.300951"
                                 z3="1.234819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.876099"
                                 y3="2.363806"
                                 z3="0.096074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.876859"
                                 y3="2.362387"
                                 z3="-0.103117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.604722"
                                 y3="0.146954"
                                 z3="-0.550449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.605055"
                                 y3="0.147442"
                                 z3="0.549734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.595686"
                                 y3="-0.188742"
                                 z3="-0.257121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.595946"
                                 y3="-0.188119"
                                 z3="0.257549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="6.572807"
                                 y3="0.739614"
                                 z3="1.565745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-6.573183"
                                 y3="0.733868"
                                 z3="-1.568176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.720659"
                                 y3="0.549327"
                                 z3="-1.673607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.721114"
                                 y3="0.553192"
                                 z3="1.671772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.235856"
                                 y3="0.465786"
                                 z3="-1.340978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.236283"
                                 y3="0.468995"
                                 z3="1.339433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.235502"
                                 y3="-1.364771"
                                 z3="-0.530513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.23555"
                                 y3="-1.363484"
                                 z3="0.534274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.639051"
                                 y3="-2.616284"
                                 z3="-0.271893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.638863"
                                 y3="-2.615618"
                                 z3="0.279229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.997205"
                                 y3="1.175726"
                                 z3="0.349266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.997714"
                                 y3="1.173565"
                                 z3="-0.352924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.987626"
                                 y3="-0.086793"
                                 z3="-2.550742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.968881"
                                 y3="1.605469"
                                 z3="-1.966088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.987987"
                                 y3="-0.080476"
                                 z3="2.550707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.969554"
                                 y3="1.610114"
                                 z3="1.961231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.988444"
                                 y3="0.992143"
                                 z3="-0.393593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.613079"
                                 y3="0.953509"
                                 z3="-2.117514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.613629"
                                 y3="0.959077"
                                 z3="2.11458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.988943"
                                 y3="0.992672"
                                 z3="0.390544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.399266"
                                 y3="-0.777109"
                                 z3="-0.164422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.3994"
                                 y3="-0.777677"
                                 z3="0.166351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.159305"
                                 y3="-3.54837"
                                 z3="-0.495623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.158936"
                                 y3="-3.54716"
                                 z3="0.505629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.054276"
                                 y3="1.452866"
                                 z3="2.10285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.991803"
                                 y3="-0.173797"
                                 z3="1.637664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-7.054765"
                                 y3="1.445492"
                                 z3="-2.107335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.992017"
                                 y3="-0.17982"
                                 z3="-1.637493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C10H16N6O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.27599999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16N6O2S2/c11-9(17)13-3-5-19-7-1-2-8(16-15-7)20-6-4-14-10(12)18/h1-2,13-14H,3-6,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,11,12,13,14,15,16,19,20,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,15.2,16.2,17.1,18.1/rA:36SSO1O1NNN2N2NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s5;s6;s1s11;s2s12;s1s7;s2s8;s15;s16s17;s3s5s9;s4s6s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s17;s18;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 6.176958 0.000000 4.948024 9.515929 0.000000 9.515901 4.948043 11.754646 0.000000 3.202910 8.743957 2.325096 11.701921 0.000000 8.743915 3.202920 11.701922 2.325096 11.263636 0.000000 2.681798 3.899981 5.875628 6.958866 5.028834 6.262046 0.000000 3.899982 2.681797 6.958862 5.875645 6.262062 5.028831 1.298026 0.000000 5.098603 9.629025 2.298551 12.665413 2.401398 12.234511 6.317488 7.345957 0.000000 9.628947 5.098626 12.665348 2.298552 12.234443 2.401398 7.345935 6.317491 13.514383 0.000000 2.683036 8.301840 2.785524 10.865588 1.484909 10.570011 4.423413 5.704339 3.736317 11.295842 0.000000 8.301833 2.683034 10.865637 2.785528 10.570061 1.484909 5.704337 4.423413 11.295957 3.736317 10.016918 0.000000 1.818611 6.824316 3.555064 9.389940 2.517562 9.046427 2.928080 4.203045 4.433877 9.815332 1.523897 8.508682 0.000000 6.824316 1.818610 9.389982 3.555070 9.046476 2.517559 4.203045 2.928080 9.815432 4.433875 8.508689 1.523897 7.005226 0.000000 1.744238 4.434251 5.985820 8.041147 4.623396 7.088508 1.366438 2.315114 6.108155 8.152091 4.137240 6.633997 2.830055 5.182302 0.000000 4.434253 1.744236 8.041160 5.985828 7.088538 4.623387 2.315113 1.366438 8.152140 6.108151 6.634004 4.137234 5.182304 2.830052 2.690701 0.000000 2.729477 4.005793 7.236254 8.201996 5.689549 6.877653 2.427974 2.775160 7.060342 8.057306 5.352142 6.523403 4.169592 5.208986 1.410292 2.394482 0.000000 4.005796 2.729473 8.202008 7.236251 6.877683 5.689529 2.775159 2.427975 8.057350 7.060320 6.523413 5.352131 5.208989 4.169588 2.394482 1.410292 1.391690 0.000000 4.320608 9.212364 1.220781 11.941784 1.421936 11.649463 5.604095 6.733359 1.414685 12.723462 2.472642 10.817529 3.314512 9.313281 5.468268 7.667761 6.593557 7.643075 0.000000 9.212316 4.320627 11.941763 1.220781 11.649441 1.421936 6.733349 5.604102 12.723506 1.414686 10.817458 2.472643 9.313217 3.314512 7.667731 5.468267 7.643047 6.593543 12.015455 0.000000 2.805493 8.771913 3.714896 11.402911 2.106328 11.039597 4.955828 6.250843 4.487896 11.631476 1.115924 10.606547 2.199448 9.114551 4.448931 7.062236 5.522824 6.786831 3.320128 11.273713 0.000000 3.684080 8.918638 2.377106 11.030578 2.129693 10.966464 5.026390 6.255303 3.974434 11.581764 1.123653 10.403716 2.166337 8.918675 4.982100 7.318569 6.280201 7.369248 2.569629 11.093018 1.790509 0.000000 8.771916 2.805478 11.402987 3.714896 11.039673 2.106327 6.250842 4.955823 11.631623 4.487895 10.606568 1.115923 9.114560 2.199448 7.062234 4.448921 6.786822 5.522811 11.273812 3.320127 11.204360 11.062688 0.000000 8.918639 3.684075 11.030641 2.377110 10.966526 2.129694 6.255307 5.026392 11.581894 3.974437 10.403727 1.123652 8.918678 2.166336 7.318569 4.982096 7.369242 6.280193 11.093103 2.569631 11.062677 10.686269 1.790507 0.000000 2.449132 6.464058 3.234159 8.975274 2.753881 8.686289 2.671779 3.829472 4.092729 9.636963 2.198884 7.993478 1.111667 6.482614 2.940510 4.924636 4.307575 5.160037 3.104543 8.988081 3.132750 2.602122 8.569881 8.322068 0.000000 2.435007 6.779846 4.187626 8.838653 3.472197 8.677654 2.972486 4.152358 5.412171 9.205293 2.191417 8.264946 1.108482 6.811775 3.129011 5.216549 4.477335 5.390563 4.193649 8.792494 2.628381 2.449038 8.979845 8.635023 1.764737 0.000000 6.779874 2.435007 8.838728 4.187616 8.677743 3.472193 4.152368 2.972485 9.205433 5.412160 8.264989 2.191418 6.811805 1.108482 5.216569 3.129019 5.390583 4.477349 8.792595 4.193640 8.979875 8.635053 2.628394 2.449030 6.138017 6.725260 0.000000 6.464031 2.449129 8.975282 3.234174 8.686299 2.753869 3.829461 2.671777 9.637022 4.092718 7.993450 2.198887 6.482584 1.111668 4.924614 2.940496 5.160012 4.307554 8.988107 3.104540 8.569834 8.322031 3.132751 2.602136 6.028601 6.137959 1.764735 0.000000 2.829921 8.365467 3.187566 11.705178 1.022312 11.066160 4.840367 6.038836 2.582852 12.148791 2.120750 10.371278 2.758517 8.853647 4.220936 6.697223 5.104289 6.327396 2.105937 11.564247 2.518036 3.017931 10.758822 10.850330 2.999139 3.817387 8.509681 8.590818 0.000000 8.365410 2.829936 11.705158 3.187567 11.066140 1.022312 6.038810 4.840358 12.148836 2.582851 10.371209 2.120749 8.853580 2.758512 6.697180 4.220922 6.327355 5.104261 11.564249 2.105937 10.758728 10.850250 2.518036 3.017931 8.590793 8.509575 3.817385 2.999117 10.803731 0.000000 2.894015 4.896266 7.586308 9.197756 5.781017 7.778712 3.414916 3.865160 7.207083 8.903893 5.555359 7.489976 4.597841 6.231199 2.185207 3.401433 1.090644 2.168831 6.814411 8.575544 5.555364 6.575499 7.687367 8.379081 4.896164 5.001090 6.431584 6.214042 5.076106 7.150634 0.000000 4.896269 2.894011 9.197770 7.586311 7.778743 5.781004 3.865159 3.414917 8.903939 7.207076 7.489987 5.555348 6.231203 4.597837 3.401433 2.185207 2.168831 1.090644 8.575573 6.814406 7.687377 8.379088 5.555346 6.575489 6.214067 6.431563 5.001103 4.896146 7.150676 5.076089 2.525222 0.000000 6.045411 10.299002 2.499012 13.149440 3.293419 12.820880 7.069493 8.038897 1.014408 14.131561 4.530318 11.817574 5.235896 10.365636 6.980817 8.894575 7.959428 8.891712 2.066219 13.283948 5.319540 4.574759 12.147749 12.025692 4.793275 6.146955 9.680514 10.198530 3.585020 12.799195 8.155679 9.747216 0.000000 5.178320 9.896156 3.171864 13.231213 2.610501 12.647831 6.670888 7.712254 1.007497 13.968182 4.079892 11.735506 4.836167 10.252603 6.265334 8.385831 7.068918 8.126186 2.114334 13.210048 4.644033 4.499448 12.014896 12.097979 4.638136 5.877534 9.683758 10.125772 2.479450 12.492852 7.068005 8.893572 1.693025 0.000000 10.298913 6.045432 13.149356 2.499010 12.820792 3.293419 8.038869 7.069491 14.131543 1.014407 11.817438 4.530317 10.365520 5.235892 8.894519 6.980810 8.891663 7.959403 13.283884 2.066219 12.147580 12.025540 5.319540 4.574761 10.198455 9.680359 6.146939 4.793261 12.799131 3.585019 9.747165 8.155670 14.723816 14.627139 0.000000 9.896093 5.178356 13.231164 3.171861 12.647778 2.610503 7.712246 6.670905 13.968198 1.007498 11.735405 4.079895 10.252517 4.836175 8.385796 6.265345 8.126156 7.068911 13.210019 2.114334 12.014763 12.097864 4.644031 4.499448 10.125729 9.683632 5.877535 4.638132 12.492821 2.479459 8.893540 7.068011 14.627173 14.362239 1.693023 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5464006 0.0821931 0.0787837</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-14.04176 -14.01773 -14.01773 -14.01058 -14.01058 -10.02268 -10.02268 -9.97679 -9.97677 -9.94828 -9.94790 -9.94292 -9.94292 -9.93144 -9.93144 -7.70999 -7.70997 -5.73316 -5.73316 -5.72678 -5.72677 -5.71964 -5.71964 -0.97795 -0.97498 -0.97497 -0.84806 -0.84785 -0.81839 -0.81689 -0.80717 -0.78885 -0.74861 -0.72414 -0.67414 -0.65396 -0.61896 -0.59626 -0.56740 -0.56699 -0.53419 -0.53050 -0.50742 -0.50707 -0.49095 -0.47455 -0.47050 -0.46767 -0.43791 -0.42660 -0.42399 -0.41024 -0.40554 -0.40217 -0.39396 -0.39303 -0.36753 -0.36453 -0.35541 -0.35443 -0.34774 -0.34315 -0.33890 -0.33427 -0.31151 -0.30613 -0.30514 -0.29999 -0.27343 -0.23452 -0.22962 -0.22918 -0.21858 -0.21836 -0.20978 -0.20968 -0.19566 -0.18541</array>
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0286 17.2210 0.0247</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.2977 -15.4179 0.1202 0.0286 17.2210 0.0247</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.1101 -32.6541 -0.1418 -0.0131 -169.1082 0.2487 0.0131 42.2031 0.1832 -1.8863</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12197.0593 -1631.3041 -1014.7100 2.5727 1923.4699 -0.0292 0.5500 430.3800 0.4395 -3178.3478 -2116.9768 -431.1628 1.7019 170.3298 -0.0444</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.609359"
                                 y3="-1.695641"
                                 z3="-1.830126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.607129"
                                 y3="-1.689884"
                                 z3="1.833105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.209336"
                                 y3="2.68355"
                                 z3="-0.128181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.212117"
                                 y3="2.683126"
                                 z3="0.122339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.652039"
                                 y3="0.423512"
                                 z3="-0.401203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.653605"
                                 y3="0.424056"
                                 z3="0.400832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.565703"
                                 y3="-0.517703"
                                 z3="-0.39853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.564095"
                                 y3="-0.516448"
                                 z3="0.396952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.287854"
                                 y3="1.250601"
                                 z3="1.710258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-5.293677"
                                 y3="1.244863"
                                 z3="-1.711806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="4.327364"
                                 y3="0.569747"
                                 z3="-1.819153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.32621"
                                 y3="0.57459"
                                 z3="1.817717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.87916"
                                 y3="0.171975"
                                 z3="-2.146608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.877121"
                                 y3="0.178715"
                                 z3="2.1435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.114758"
                                 y3="-1.702519"
                                 z3="-0.779457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.112584"
                                 y3="-1.700073"
                                 z3="0.782407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.572226"
                                 y3="-2.967448"
                                 z3="-0.39697">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.569461"
                                 y3="-2.966191"
                                 z3="0.404725">
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                           </atom>
                           <atom elementType="C"
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                                 x3="5.055272"
                                 y3="1.521851"
                                 z3="0.361438">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.058686"
                                 y3="1.520051"
                                 z3="-0.364208">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a21"
                                 x3="5.037285"
                                 y3="-0.006076"
                                 z3="-2.446718">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.467055"
                                 y3="1.640631"
                                 z3="-2.058831">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.034541"
                                 y3="0.000161"
                                 z3="2.448346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.46611"
                                 y3="1.646077"
                                 z3="2.054557">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.143992"
                                 y3="0.688305"
                                 z3="-1.50771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.649017"
                                 y3="0.337959"
                                 z3="-3.211416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.644805"
                                 y3="0.348619"
                                 z3="3.207219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.14358"
                                 y3="0.693153"
                                 z3="1.501222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.518887"
                                 y3="-0.496628"
                                 z3="0.021305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.520903"
                                 y3="-0.497242"
                                 z3="-0.019286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.037846"
                                 y3="-3.901614"
                                 z3="-0.724268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.034615"
                                 y3="-3.899326"
                                 z3="0.735609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.577312"
                                 y3="2.033578"
                                 z3="2.289787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.139391"
                                 y3="0.340707"
                                 z3="2.140415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.584461"
                                 y3="2.026085"
                                 z3="-2.293037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.145753"
                                 y3="0.333779"
                                 z3="-2.139623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C10H16N6O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.27599999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16N6O2S2/c11-9(17)13-3-5-19-7-1-2-8(16-15-7)20-6-4-14-10(12)18/h1-2,13-14H,3-6,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,11,12,13,14,15,16,19,20,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,15.2,16.2,17.1,18.1/rA:36SSO1O1NNN2N2NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s5;s6;s1s11;s2s12;s1s7;s2s8;s15;s16s17;s3s5s9;s4s6s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s17;s18;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 6.374249 0.000000 5.369712 9.169008 0.000000 9.173941 5.369907 10.424463 0.000000 3.271875 7.883787 2.343692 10.133189 0.000000 7.888025 3.272341 10.132264 2.343691 9.340143 0.000000 2.759264 4.052292 5.646631 6.625693 4.193332 5.363494 0.000000 4.052306 2.759253 6.621802 5.649495 5.359909 4.196267 1.381751 0.000000 5.328132 8.425693 2.332246 10.715549 2.355123 10.061331 5.465582 6.252402 0.000000 8.433181 5.328854 10.718721 2.332239 10.065265 2.355134 6.258088 5.469738 11.121122 0.000000 2.843175 8.156723 2.847002 9.961800 1.461978 9.252425 4.165431 5.478806 3.720597 9.645297 0.000000 8.158604 2.843118 9.957955 2.846939 9.249615 1.461989 5.480480 4.166827 9.638400 3.720591 9.386756 0.000000 1.913359 7.028798 3.976402 8.770561 2.500562 7.955849 2.980523 4.335853 4.673399 8.254417 1.537123 8.233791 0.000000 7.028825 1.913349 8.765017 3.976100 7.951333 2.500596 4.335891 2.980566 8.246421 4.673307 8.231655 1.537111 7.179125 0.000000 1.826961 4.547316 6.035506 7.750901 4.144327 6.260145 1.360278 2.368385 5.686328 7.115081 4.070013 6.444740 2.914780 5.293186 0.000000 4.547330 1.826948 7.746740 6.037739 6.256310 4.146849 2.368386 1.360288 7.108655 5.689929 6.443076 4.071038 5.293175 2.914792 2.720381 0.000000 2.796666 4.088240 7.314972 8.102919 5.305045 6.280772 2.449754 2.815837 6.668544 7.340380 5.351207 6.437822 4.270732 5.315104 1.428524 2.415730 0.000000 4.088246 2.796663 8.099263 7.317703 6.277234 5.307921 2.815832 2.449761 7.334431 6.673148 6.436411 5.352274 5.315108 4.270722 2.415729 1.428524 1.395050 0.000000 4.597575 8.437621 1.270043 10.335618 1.396627 9.770824 4.989345 5.977726 1.395345 10.558211 2.488238 9.540978 3.584400 8.240305 5.217840 6.971402 6.389576 7.195972 0.000000 8.443252 4.598043 10.336426 1.270044 9.772510 1.396632 5.982255 4.992799 10.555894 1.395339 9.545569 2.488215 8.246433 3.584272 6.976303 5.220694 7.200409 6.393025 10.139957 0.000000 3.021529 8.921276 3.555179 10.903306 2.125345 10.109743 4.944884 6.302570 4.349996 10.432340 1.108782 10.305222 2.186155 9.151069 4.587363 7.149668 5.736544 6.951878 3.196970 10.420870 0.000000 3.825448 8.734048 2.316477 9.976506 2.064782 9.524518 4.757684 5.999694 3.877095 9.774915 1.106233 9.668794 2.164733 8.586834 4.904218 7.096852 6.258264 7.256612 2.493553 9.676055 1.785290 0.000000 8.922460 3.021110 10.898444 3.555298 10.105889 2.125351 6.303620 4.945705 10.424021 4.350093 10.304429 1.108781 9.152584 2.186155 7.150644 4.587799 6.952580 5.736949 10.415136 3.197047 11.198365 10.643596 0.000000 8.736137 3.825374 9.972710 2.316347 9.521873 2.064775 6.001559 4.759190 9.768047 3.877026 9.668987 1.106232 8.589281 2.164705 7.098649 4.905224 7.258059 6.259300 9.671546 2.493481 10.644510 9.834705 1.785279 0.000000 2.450248 6.276144 3.909020 7.794146 2.754046 7.065387 2.275024 3.523195 4.533802 7.461256 2.208657 7.275638 1.102387 6.229173 2.702909 4.642657 4.131431 4.937163 3.558660 7.340162 3.120103 2.570463 8.225282 7.569711 0.000000 2.458671 7.562170 4.643638 8.855007 3.452060 8.147640 3.603427 4.906569 5.658556 8.133738 2.192937 8.602439 1.101968 7.696667 3.525894 5.852677 4.812471 5.861099 4.467321 8.301363 2.531195 2.516083 9.549036 8.947998 1.811189 0.000000 7.560429 2.458679 8.846713 4.643005 8.140655 3.452069 4.905028 3.602124 8.122902 5.658320 8.597934 2.192920 7.694729 1.101969 5.851074 3.524848 5.859673 4.811340 8.292535 4.467009 9.545015 8.943106 2.531432 2.515786 6.728932 8.320069 0.000000 6.276515 2.450284 7.789865 3.908609 7.062037 2.753815 3.523555 2.275372 7.455243 4.533326 7.274149 2.208642 6.229462 1.102384 4.643006 2.703179 4.937483 4.131701 7.335484 3.558291 8.224352 7.567839 3.120087 2.570679 5.238031 6.730832 1.811176 0.000000 2.917486 7.448932 3.257698 10.237845 1.021225 9.226392 3.975471 5.096882 2.548858 10.115477 2.135679 9.089023 2.799211 7.724036 3.699120 5.808702 4.675044 5.668954 2.116047 9.795178 2.569147 2.982873 9.869413 9.458090 3.063018 3.826675 7.885618 6.927784 0.000000 7.453586 2.918266 10.237522 3.257695 9.226945 1.021224 5.100765 3.978688 10.112269 2.548870 9.092295 2.135722 7.728796 2.799389 5.813022 3.702183 5.673141 4.678610 9.794122 2.116047 9.873835 9.461165 2.569133 2.982891 6.931216 7.892719 3.826952 3.062785 9.039881 0.000000 2.925559 4.971695 7.817995 9.117981 5.645661 7.236704 3.432183 3.909309 7.108784 8.218859 5.657984 7.434459 4.691228 6.340359 2.201132 3.426544 1.093889 2.175563 6.836114 8.166505 5.842736 6.652595 7.884366 8.294111 4.785885 5.172597 6.861705 6.015493 4.926201 6.556405 0.000000 4.971697 2.925566 9.114127 7.820249 7.233070 5.648080 3.909305 3.432192 8.212509 7.112815 7.433051 5.658753 6.340371 4.691205 3.426542 2.201133 2.175562 1.093889 8.161856 6.839035 7.883690 8.292671 5.842849 6.653291 6.015179 6.863143 5.171712 4.786108 6.552097 4.929325 2.535022 0.000000 6.299960 9.003211 2.530700 11.024133 3.269536 10.527601 6.233162 6.913923 1.016215 11.610910 4.537461 10.021539 5.516084 8.656752 6.579747 7.808140 7.568342 8.144566 2.062261 10.974145 5.185199 4.505280 10.806080 10.053647 5.293244 6.458581 8.442985 7.875960 3.559243 10.663528 8.057158 9.018448 0.000000 5.129616 8.014132 3.261952 10.803391 2.589245 9.946651 5.301106 6.025290 1.017341 11.158226 4.048459 9.473987 4.849296 8.018149 5.375695 6.715367 6.183947 6.821963 2.137039 10.567154 4.601355 4.446965 10.184286 9.694174 4.733080 5.902886 7.856961 7.319457 2.361521 9.934170 6.559449 7.620348 1.754964 0.000000 9.011338 6.300634 11.028368 2.530689 10.532483 3.269544 6.919865 6.237354 11.611846 1.016215 10.029445 4.537437 8.665566 5.515916 7.814918 6.583335 8.150781 7.573042 10.977450 2.062254 10.815487 10.061630 5.185316 4.505184 7.882600 8.454782 6.458196 5.292709 10.667610 3.559253 9.025165 8.061284 12.065965 11.725911 0.000000 8.022225 5.130535 10.807181 3.261948 9.951225 2.589260 6.031347 5.305534 11.158955 1.017341 9.481473 4.048479 8.026546 4.849317 6.722392 5.379709 6.828633 6.189181 10.570134 2.137036 10.193334 9.701570 4.601427 4.446929 7.325666 7.868112 5.902854 4.732646 9.938030 2.361538 7.627495 6.564114 11.725745 11.140150 1.754964 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3664550 0.1039750 0.0973834</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= 223 223 223 223 223 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 12880 NPrTT= 64012 LenC2= 10110 LenP2D= 30344.</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= 248 RedAO= T EigKep= 2.04D-03 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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= 231 231 231 231 231 MxSgAt= 36 MxSgA2= 36.</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">-1664.03886567625</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1663.86815858371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.170707092543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.31623179709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.448073213388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.34123362596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025001828868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.45495239017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113718764213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.46802139969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013069009512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.46929230872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001270909033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.46946648165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000174172928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.46948620682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019725176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.46965600129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169794472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.46965601988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.46965637700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000357118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.46965648367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.46965649194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.46965649318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.46965649331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.46965649334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</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">-1664.46965649</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.659280464753e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.315571940489e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.294254261488e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=484604236.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206110 IEndB=      206110 NGot=   939524096 MDV=   462638861</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638861 LenY=   462576916</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  30876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.91014383e-04 -3.01952652e+00 4.28216169e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">16 16 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020354420 -0.026570103 -0.010332686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020348661 -0.026548643 0.010408381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008410780 0.061486788 -0.014411154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008397460 0.061529612 0.014235296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006340159 0.011829161 0.005699641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006341129 0.011814372 -0.005728063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051432245 0.009058379 -0.022626801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.051434960 0.009112501 0.022602048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000382897 -0.000346997 -0.009741158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000381929 -0.000320191 0.009741868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019339080 0.007184212 -0.011300455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019340489 0.007212590 0.011278352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007740388 0.029886134 0.001672698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007734628 0.029884372 -0.001758739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014758482 0.000650215 0.006865154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014756759 0.000634954 -0.006867125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000619286 -0.007035237 -0.000181775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000615831 -0.007034671 0.000201499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010925097 -0.056438733 0.014617286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010915563 -0.056483219 -0.014459797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004316636 0.002715262 0.003270989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000954229 -0.011520636 0.007346984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004316890 0.002706191 -0.003277425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000956649 -0.011541145 -0.007315163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002843360 -0.005269603 -0.003328124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002448388 -0.003769643 0.000142732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002447283 -0.003770729 -0.000131219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002843180 -0.005259885 0.003343669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002382215 -0.002960094 0.001429568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002382331 -0.002963397 -0.001422676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000919919 -0.002036803 -0.000366484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000919675 -0.002036205 0.000371983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002736021 0.007273072 0.002287463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000941803 -0.014170103 -0.000085894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002734687 0.007267285 -0.002307968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000938378 -0.014169063 0.000127094</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.061529612</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016530926</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">-1664.50003473693</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.50004264284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007905905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.50004260344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000039399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.50004269202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.50004270740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.50004271167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.50004271178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.50004271181</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">-1664.50004271177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000040</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">-1664.50004271</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.658363375944e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.339924747613e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.307022559550e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=484604236.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206110 IEndB=      206110 NGot=   939524096 MDV=   462638861</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638861 LenY=   462576916</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  30876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="248">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="248">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="248">-88.110689 -88.110685 -18.715562 -18.715548 -14.053878 -14.053832 -14.016757 -14.016741 -14.011638 -14.011624 -10.020426 -10.020412 -9.991840 -9.991812 -9.960045 -9.959686 -9.940697 -9.940684 -9.935899 -9.935895 -7.711943 -7.711925 -5.735145 -5.735141 -5.729616 -5.729614 -5.721833 -5.721829 -0.955562 -0.945236 -0.945220 -0.843208 -0.843066 -0.813545 -0.812612 -0.804591 -0.779085 -0.736411 -0.718618 -0.671226 -0.659049 -0.622315 -0.595181 -0.570475 -0.565491 -0.538703 -0.536908 -0.507755 -0.507543 -0.495003 -0.476438 -0.475731 -0.471302 -0.434603 -0.430702 -0.426863 -0.408886 -0.405057 -0.396619 -0.392037 -0.390179 -0.367247 -0.363902 -0.353705 -0.353586 -0.344061 -0.342712 -0.333179 -0.332513 -0.319191 -0.300209 -0.298297 -0.298290 -0.274858 -0.238150 -0.218010 -0.217859 -0.210619 -0.210396 -0.204813 -0.204737 -0.202566 -0.200439 -0.107816 -0.074650 -0.022495 -0.014784 -0.001325 0.009793 0.018863 0.019123 0.041893 0.043133 0.044629 0.086475 0.094214 0.095330 0.100011 0.101217 0.115473 0.119247 0.120175 0.123924 0.127649 0.142395 0.145414 0.160346 0.161310 0.168036 0.173967 0.183898 0.184110 0.191174 0.192611 0.204642 0.209538 0.212815 0.217890 0.241867 0.244367 0.248007 0.253166 0.255816 0.260923 0.278936 0.284766 0.299037 0.308375 0.317515 0.323308 0.328322 0.336883 0.337504 0.338090 0.341526 0.348802 0.352133 0.361554 0.369976 0.373049 0.377695 0.385311 0.388259 0.392333 0.408632 0.421287 0.428693 0.431366 0.438472 0.451333 0.465507 0.483333 0.497144 0.501662 0.504166 0.513643 0.516008 0.522855 0.534788 0.546325 0.552275 0.563715 0.567068 0.584667 0.585998 0.603841 0.610056 0.617002 0.619233 0.664584 0.673633 0.682695 0.687212 0.702573 0.711045 0.738445 0.754427 0.797014 0.803350 0.803949 0.808270 0.808409 0.811828 0.826010 0.831649 0.849213 0.869331 0.885290 0.901174 0.910494 0.917813 0.923264 0.933166 0.940254 0.961240 0.972098 0.974049 1.006318 1.036443 1.036731 1.049903 1.078449 1.082808 1.091890 1.127671 1.129112 1.138950 1.187996 1.201517 1.248242 1.254071 1.332338 1.335997 1.344498 1.349808 1.397734 1.399910 1.502458 1.662223 1.662624 5.122423 5.125348 5.130121 5.136026 5.235843 5.259816 7.396862 7.479153 22.282163 22.355790 22.356029 22.473226 22.501694 22.505370 22.545007 22.614731 22.618322 22.689980 31.440032 31.440053 31.447746 31.470781 31.470800 31.545861 41.554670 41.554688 191.641367 191.741179</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="248">121.096036 121.096086 29.118359 29.118359 22.047738 22.045591 22.046716 22.046715 22.046743 22.046743 15.961901 15.961901 15.953490 15.956588 15.954739 15.955044 15.958996 15.958997 15.956528 15.956632 18.392476 18.392437 17.452284 17.452367 17.461210 17.461218 17.471859 17.471879 1.941019 2.340891 2.340902 2.168718 2.173761 1.965251 1.976141 1.962704 1.767962 1.834272 1.851750 1.764181 2.000408 1.676860 1.713662 1.760877 1.827696 1.629927 1.643643 1.457159 1.465151 1.421272 1.374175 1.387294 1.451389 1.318190 1.249682 1.481654 1.203864 1.396458 1.430818 1.339767 1.362366 1.384456 1.383270 1.565979 1.722549 1.467526 1.743499 2.110470 1.961170 1.339484 1.672395 1.421904 1.658732 1.936488 1.790676 1.858938 1.872050 2.015205 2.109076 2.046055 2.038799 2.340532 2.222939 1.742637 1.764933 1.971595 1.916603 2.577347 2.368308 2.294129 2.297222 1.790214 1.353575 1.587937 1.422439 1.420131 1.418439 1.406257 1.421668 1.432923 1.397622 1.319572 1.253524 1.584151 1.480626 1.401287 1.409387 1.364418 1.873250 1.434256 1.698381 1.284280 1.273018 1.534214 1.583952 1.671614 1.774838 1.583132 1.328677 1.312115 1.365863 1.446015 1.193989 1.309666 1.351879 1.384090 1.568262 1.511203 1.739600 1.918928 1.692584 1.822208 1.547440 1.877052 1.845538 1.714432 1.661354 2.235503 2.295851 2.029497 2.427620 1.687015 1.962712 2.188289 2.277601 2.618610 1.742777 2.055195 2.270273 2.242215 2.730841 2.715295 2.569031 3.460081 3.413305 2.085739 2.196712 2.231241 3.253216 2.199120 2.932836 2.444430 2.347796 2.067099 2.252105 2.509502 2.479100 2.503123 2.380660 2.145852 2.108849 2.402309 2.307670 2.190149 2.287563 2.483301 2.495746 2.808881 2.640307 2.672001 2.783574 2.821925 2.785787 2.715441 2.790056 2.825946 2.798593 2.905970 2.879975 2.910131 2.893487 2.789216 3.067357 3.160337 2.961525 2.832180 3.092418 3.007816 2.795043 2.798837 2.808505 2.596035 2.756052 3.014945 2.667154 2.672907 2.628695 2.739554 2.800002 2.708215 2.778075 3.100271 3.262447 4.054951 2.993560 3.605011 3.618662 4.061828 5.092197 5.088274 13.886117 13.850916 13.873507 13.840913 13.880615 13.870875 29.738050 29.801104 57.408391 57.397379 57.397438 57.408482 57.408823 57.409293 57.394115 57.381076 57.380837 57.387904 80.073157 80.073132 80.091110 80.076378 80.076416 80.043249 105.847721 105.847721 495.209502 495.319857</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.658363375944D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4283.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Feb  7 23:40:29 2018</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">S S O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="248">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="248">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="248">0.74105 1.22733 0.97808 1.00762 1.07584 0.87397 1.79697 1.79487 1.80332 0.21111 0.21145 0.21038 0.68068 0.65344 0.75870 0.55586 0.52373 0.73357 0.74105 1.22733 0.97808 1.00762 1.07584 0.87395 1.79697 1.79485 1.80334 0.21111 0.21145 0.21038 0.68070 0.65322 0.75891 0.55590 0.52304 0.73425 1.13251 0.85924 0.97078 0.84973 1.09975 1.04460 1.24168 0.41710 0.26257 0.43476 1.13251 0.85924 0.97078 0.84973 1.09995 1.04407 1.24201 0.41717 0.26211 0.43514 1.15910 0.83133 0.82060 0.67656 1.19547 0.97500 0.95753 0.47674 0.13681 0.14158 1.15910 0.83133 0.82060 0.67657 1.19520 0.97502 0.95777 0.47638 0.13696 0.14181 1.16000 0.82998 0.90347 0.81375 0.86590 1.11430 0.85854 0.10765 0.23568 0.19948 1.16000 0.82998 0.90347 0.81377 0.86596 1.11465 0.85811 0.10780 0.23619 0.19884 1.15908 0.83140 0.81999 0.71611 1.19933 0.99629 0.95743 0.53946 0.22336 0.20304 1.15908 0.83140 0.81999 0.71611 1.19912 0.99619 0.95774 0.53918 0.22312 0.20356 1.17429 0.81434 0.73032 0.61641 0.87909 0.98069 0.78401 0.08374 0.22716 0.04665 1.17429 0.81434 0.73031 0.61648 0.87890 0.98063 0.78428 0.08357 0.22727 0.04675 1.17438 0.81413 0.72437 0.78521 0.91991 0.74578 0.96217 0.10828 0.11583 0.27270 1.17438 0.81413 0.72438 0.78514 0.91975 0.74552 0.96259 0.10804 0.11559 0.27314 1.17442 0.81410 0.75818 0.58678 0.84466 0.89716 0.81707 0.09717 0.06928 0.17607 1.17442 0.81410 0.75818 0.58681 0.84467 0.89722 0.81700 0.09719 0.06931 0.17596 1.17440 0.81413 0.76079 0.49096 0.86702 0.93315 0.80845 0.06149 0.09209 0.13725 1.17440 0.81413 0.76079 0.49095 0.86699 0.93306 0.80858 0.06138 0.09159 0.13784 1.17454 0.81458 0.79606 0.11524 0.77841 0.85770 0.84446 0.15652 0.07959 0.09036 1.17454 0.81458 0.79606 0.11525 0.77848 0.85773 0.84436 0.15651 0.07938 0.09059 0.51326 0.26200 0.50149 0.22347 0.51326 0.26198 0.50149 0.22346 0.49742 0.16692 0.50957 0.22323 0.50957 0.22321 0.49742 0.16693 0.49437 0.21349 0.49437 0.21348 0.51056 0.22825 0.51056 0.22825 0.48805 0.17133 0.49459 0.20482 0.48804 0.17132 0.49459 0.20482</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">S S O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">0.162014 0.161996 -0.312726 -0.312722 -0.370720 -0.370740 -0.088738 -0.088770 -0.645498 -0.645493 -0.336705 -0.336824 -0.622753 -0.622651 -0.234885 -0.234857 -0.139733 -0.139705 0.292544 0.292532 0.224745 0.275037 0.224760 0.275052 0.335664 0.267205 0.267220 0.335644 0.292137 0.292147 0.261191 0.261190 0.340625 0.300587 0.340631 0.300594</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">-7.94819107e-04 -3.31597798e+00 4.68886164e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0020 -8.4284 0.0119</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.4284</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-145.4815 -146.1316 -113.6817</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0270 18.0562 0.0398</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.3832 -11.0333 21.4166 0.0270 18.0562 0.0398</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-0.2429 -37.2526 -0.1492 0.0509 -151.5941 -0.0607 -0.0260 65.8040 0.2792 20.7141</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11620.4975 -2298.9370 -1529.0138 2.5780 1266.5194 1.8103 -0.0372 726.0934 0.1348 -2778.9242 -1537.2590 -642.4345 1.1166 337.2242 0.3963</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1664.5000427</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.035E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.77E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.719687,-8.2029967,15.9226838,0.0200429,13.4243545,0.0295787</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H16N6O2S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0007948 -3.315978 0.0046889</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.6093592"
                        y3="-1.6956406"
                        z3="-1.83012591">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000017878 -0.000003421 -0.000000506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000012624 -0.000004843 -0.000003293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000004158 0.000002221 -0.000001804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000003864 -0.000000378 0.000003667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000004991 -0.000000199 -0.000009414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000008289 -0.000003517 0.000009628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000031133 -0.000014471 -0.000036332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000034963 -0.000012881 0.000035614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000001487 0.000002502 -0.000002250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000002522 0.000001530 0.000003397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008534 0.000001269 -0.000000034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000011882 -0.000005957 0.000000231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000000122 -0.000002363 0.000001252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000004494 0.000002380 -0.000003461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000010301 0.000026624 0.000001428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006983 0.000028324 0.000002074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000011479 -0.000010787 0.000019404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000010847 -0.000011329 -0.000018799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002571 0.000000378 0.000000615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000017819 0.000006382 -0.000005689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002245 0.000001806 -0.000000084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001161 -0.000001111 -0.000001432</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000003493 0.000002335 0.000000760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003328 -0.000001497 0.000001964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000009101 -0.000000276 -0.000002245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000107 0.000000628 0.000004076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000779 0.000005484 -0.000005441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000010186 -0.000000257 0.000007242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002922 -0.000004635 -0.000001041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002957 -0.000004731 0.000001110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000624 0.000000895 -0.000004882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001139 0.000000830 0.000004196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000005701 -0.000003204 -0.000004127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000004817 0.000002980 -0.000000761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000006572 -0.000003324 0.000004050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000003662 0.000002615 0.000000884</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.60712936"
                        y3="-1.68988418"
                        z3="1.83310533"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.20933559"
                        y3="2.68355028"
                        z3="-0.12818147"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.21211666"
                        y3="2.68312592"
                        z3="0.12233896"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.6520388"
                        y3="0.42351233"
                        z3="-0.40120331"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.6536053"
                        y3="0.42405618"
                        z3="0.4008316"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.56570274"
                        y3="-0.51770294"
                        z3="-0.39852961"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.564095"
                        y3="-0.51644808"
                        z3="0.39695203"/>
                  <atom elementType="N"
                        id="a9"
                        x3="5.28785355"
                        y3="1.25060075"
                        z3="1.71025806"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-5.29367741"
                        y3="1.24486322"
                        z3="-1.71180631"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.32736422"
                        y3="0.5697474"
                        z3="-1.81915321"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.32620988"
                        y3="0.57458985"
                        z3="1.81771721"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.87915954"
                        y3="0.17197506"
                        z3="-2.14660769"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.87712136"
                        y3="0.17871511"
                        z3="2.14349996"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.11475778"
                        y3="-1.70251944"
                        z3="-0.77945681"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.11258361"
                        y3="-1.70007272"
                        z3="0.78240695"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.57222629"
                        y3="-2.96744782"
                        z3="-0.39696976"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.56946075"
                        y3="-2.96619104"
                        z3="0.40472529"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.05527224"
                        y3="1.52185078"
                        z3="0.36143771"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.05868615"
                        y3="1.52005126"
                        z3="-0.36420777"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.0372846"
                        y3="-0.00607576"
                        z3="-2.44671777"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.46705527"
                        y3="1.64063122"
                        z3="-2.05883079"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.03454135"
                        y3="0.0001614"
                        z3="2.44834644"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.46610998"
                        y3="1.64607696"
                        z3="2.05455656"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.1439921"
                        y3="0.68830473"
                        z3="-1.50771007"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.64901656"
                        y3="0.33795867"
                        z3="-3.21141634"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.64480538"
                        y3="0.34861854"
                        z3="3.2072193"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.14357992"
                        y3="0.69315305"
                        z3="1.50122196"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.51888683"
                        y3="-0.49662781"
                        z3="0.02130518"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.52090334"
                        y3="-0.49724211"
                        z3="-0.01928586"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.03784561"
                        y3="-3.90161445"
                        z3="-0.72426786"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.034615"
                        y3="-3.89932628"
                        z3="0.73560912"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.57731226"
                        y3="2.03357767"
                        z3="2.28978669"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.13939054"
                        y3="0.34070725"
                        z3="2.14041455"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.58446067"
                        y3="2.02608523"
                        z3="-2.29303731"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.1457526"
                        y3="0.33377938"
                        z3="-2.13962303"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.27599999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H16N6O2S2/c11-9(17)13-3-5-19-7-1-2-8(16-15-7)20-6-4-14-10(12)18/h1-2,13-14H,3-6,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,11,12,13,14,15,16,19,20,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,15.2,16.2,17.1,18.1/rA:36SSO1O1NNN2N2NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s5;s6;s1s11;s2s12;s1s7;s2s8;s15;s16s17;s3s5s9;s4s6s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s17;s18;s9;s9;s10;s10;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000252279</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Feb-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">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H16N6O2S2)]</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="2.60936"
                        y3="-1.69564"
                        z3="-1.83013"/>
                  <atom elementType="S"
                        id="a2"
                        x3="-2.60713"
                        y3="-1.68988"
                        z3="1.83311"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.20934"
                        y3="2.68355"
                        z3="-0.12818"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-5.21212"
                        y3="2.68313"
                        z3="0.12234"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.65204"
                        y3="0.42351"
                        z3="-0.4012"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-4.65361"
                        y3="0.42406"
                        z3="0.40083"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.5657"
                        y3="-0.5177"
                        z3="-0.39853"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-0.5641"
                        y3="-0.51645"
                        z3="0.39695"/>
                  <atom elementType="N"
                        id="a9"
                        x3="5.28785"
                        y3="1.2506"
                        z3="1.71026"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-5.29368"
                        y3="1.24486"
                        z3="-1.71181"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.32736"
                        y3="0.56975"
                        z3="-1.81915"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.32621"
                        y3="0.57459"
                        z3="1.81772"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.87916"
                        y3="0.17198"
                        z3="-2.14661"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.87712"
                        y3="0.17872"
                        z3="2.1435"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.11476"
                        y3="-1.70252"
                        z3="-0.77946"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.11258"
                        y3="-1.70007"
                        z3="0.78241"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.57223"
                        y3="-2.96745"
                        z3="-0.39697"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.56946"
                        y3="-2.96619"
                        z3="0.40473"/>
                  <atom elementType="C"
                        id="a19"
                        x3="5.05527"
                        y3="1.52185"
                        z3="0.36144"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.05869"
                        y3="1.52005"
                        z3="-0.36421"/>
                  <atom elementType="H"
                        id="a21"
                        x3="5.03728"
                        y3="-0.00608"
                        z3="-2.44672"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.46706"
                        y3="1.64063"
                        z3="-2.05883"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.03454"
                        y3="0.00016"
                        z3="2.44835"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.46611"
                        y3="1.64608"
                        z3="2.05456"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.14399"
                        y3="0.68831"
                        z3="-1.50771"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.64902"
                        y3="0.33796"
                        z3="-3.21142"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.64481"
                        y3="0.34862"
                        z3="3.20722"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.14358"
                        y3="0.69315"
                        z3="1.50122"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.51889"
                        y3="-0.49663"
                        z3="0.02131"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.5209"
                        y3="-0.49724"
                        z3="-0.01929"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.03785"
                        y3="-3.90161"
                        z3="-0.72427"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.03462"
                        y3="-3.89933"
                        z3="0.73561"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.57731"
                        y3="2.03358"
                        z3="2.28979"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.13939"
                        y3="0.34071"
                        z3="2.14041"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.58446"
                        y3="2.02609"
                        z3="-2.29304"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.14575"
                        y3="0.33378"
                        z3="-2.13962"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
               </bondArray>
               <formula concise="C10H16N6O2S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">300.27599999999984</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/C10H16N6O2S2/c11-9(17)13-3-5-19-7-1-2-8(16-15-7)20-6-4-14-10(12)18/h1-2,13-14H,3-6,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,11,12,13,14,15,16,19,20,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,15.2,16.2,17.1,18.1/rA:36SSO1O1NNN2N2NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s5;s6;s1s11;s2s12;s1s7;s2s8;s15;s16s17;s3s5s9;s4s6s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s17;s18;s9;s9;s10;s10;/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-5828.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=000252279-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">000252279</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">32 32 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000121 0.000032 0.072702 0.028816</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.336439e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1710.0387866746</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">568</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">83</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">83</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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="2.609359"
                                 y3="-1.695641"
                                 z3="-1.830126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.607129"
                                 y3="-1.689884"
                                 z3="1.833105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.209336"
                                 y3="2.68355"
                                 z3="-0.128181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.212117"
                                 y3="2.683126"
                                 z3="0.122339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.652039"
                                 y3="0.423512"
                                 z3="-0.401203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.653605"
                                 y3="0.424056"
                                 z3="0.400832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.565703"
                                 y3="-0.517703"
                                 z3="-0.39853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.564095"
                                 y3="-0.516448"
                                 z3="0.396952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.287854"
                                 y3="1.250601"
                                 z3="1.710258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-5.293677"
                                 y3="1.244863"
                                 z3="-1.711806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.327364"
                                 y3="0.569747"
                                 z3="-1.819153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.32621"
                                 y3="0.57459"
                                 z3="1.817717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.87916"
                                 y3="0.171975"
                                 z3="-2.146608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.877121"
                                 y3="0.178715"
                                 z3="2.1435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.114758"
                                 y3="-1.702519"
                                 z3="-0.779457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.112584"
                                 y3="-1.700073"
                                 z3="0.782407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.572226"
                                 y3="-2.967448"
                                 z3="-0.39697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.569461"
                                 y3="-2.966191"
                                 z3="0.404725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="5.055272"
                                 y3="1.521851"
                                 z3="0.361438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.058686"
                                 y3="1.520051"
                                 z3="-0.364208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.037285"
                                 y3="-0.006076"
                                 z3="-2.446718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.467055"
                                 y3="1.640631"
                                 z3="-2.058831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.034541"
                                 y3="0.000161"
                                 z3="2.448346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.46611"
                                 y3="1.646077"
                                 z3="2.054557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.143992"
                                 y3="0.688305"
                                 z3="-1.50771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.649017"
                                 y3="0.337959"
                                 z3="-3.211416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.644805"
                                 y3="0.348619"
                                 z3="3.207219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.14358"
                                 y3="0.693153"
                                 z3="1.501222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.518887"
                                 y3="-0.496628"
                                 z3="0.021305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.520903"
                                 y3="-0.497242"
                                 z3="-0.019286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.037846"
                                 y3="-3.901614"
                                 z3="-0.724268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.034615"
                                 y3="-3.899326"
                                 z3="0.735609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.577312"
                                 y3="2.033578"
                                 z3="2.289787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.139391"
                                 y3="0.340707"
                                 z3="2.140415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.584461"
                                 y3="2.026085"
                                 z3="-2.293037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.145753"
                                 y3="0.333779"
                                 z3="-2.139623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C10H16N6O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.27599999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16N6O2S2/c11-9(17)13-3-5-19-7-1-2-8(16-15-7)20-6-4-14-10(12)18/h1-2,13-14H,3-6,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,11,12,13,14,15,16,19,20,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,15.2,16.2,17.1,18.1/rA:36SSO1O1NNN2N2NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s5;s6;s1s11;s2s12;s1s7;s2s8;s15;s16s17;s3s5s9;s4s6s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s17;s18;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 6.374248 0.000000 5.369712 9.169007 0.000000 9.173942 5.369907 10.424464 0.000000 3.271876 7.883787 2.343692 10.133189 0.000000 7.888025 3.272340 10.132264 2.343692 9.340143 0.000000 2.759263 4.052291 5.646631 6.625694 4.193332 5.363494 0.000000 4.052306 2.759253 6.621802 5.649495 5.359910 4.196267 1.381751 0.000000 5.328133 8.425693 2.332245 10.715550 2.355123 10.061331 5.465583 6.252403 0.000000 8.433181 5.328853 10.718721 2.332239 10.065265 2.355134 6.258088 5.469737 11.121122 0.000000 2.843175 8.156722 2.847003 9.961800 1.461978 9.252425 4.165430 5.478806 3.720597 9.645296 0.000000 8.158604 2.843118 9.957955 2.846939 9.249615 1.461989 5.480481 4.166827 9.638401 3.720590 9.386756 0.000000 1.913359 7.028798 3.976402 8.770562 2.500562 7.955850 2.980523 4.335854 4.673399 8.254417 1.537122 8.233792 0.000000 7.028825 1.913349 8.765017 3.976100 7.951333 2.500596 4.335891 2.980566 8.246421 4.673307 8.231654 1.537111 7.179126 0.000000 1.826961 4.547316 6.035506 7.750901 4.144326 6.260145 1.360278 2.368386 5.686328 7.115081 4.070012 6.444740 2.914780 5.293186 0.000000 4.547330 1.826947 7.746741 6.037739 6.256311 4.146849 2.368387 1.360288 7.108656 5.689928 6.443076 4.071038 5.293176 2.914791 2.720382 0.000000 2.796666 4.088240 7.314972 8.102919 5.305045 6.280772 2.449754 2.815837 6.668545 7.340380 5.351207 6.437822 4.270732 5.315103 1.428525 2.415731 0.000000 4.088246 2.796662 8.099263 7.317703 6.277234 5.307921 2.815832 2.449761 7.334432 6.673147 6.436411 5.352274 5.315108 4.270722 2.415729 1.428524 1.395050 0.000000 4.597575 8.437620 1.270042 10.335618 1.396627 9.770824 4.989345 5.977726 1.395345 10.558210 2.488238 9.540978 3.584400 8.240304 5.217840 6.971403 6.389577 7.195972 0.000000 8.443252 4.598043 10.336427 1.270044 9.772510 1.396632 5.982255 4.992799 10.555894 1.395339 9.545568 2.488215 8.246433 3.584272 6.976303 5.220694 7.200409 6.393025 10.139956 0.000000 3.021529 8.921276 3.555180 10.903307 2.125345 10.109743 4.944884 6.302571 4.349997 10.432340 1.108782 10.305223 2.186155 9.151069 4.587363 7.149669 5.736545 6.951878 3.196971 10.420870 0.000000 3.825448 8.734047 2.316478 9.976506 2.064783 9.524518 4.757684 5.999694 3.877095 9.774914 1.106233 9.668794 2.164732 8.586833 4.904217 7.096852 6.258264 7.256612 2.493554 9.676054 1.785291 0.000000 8.922459 3.021109 10.898444 3.555298 10.105889 2.125350 6.303620 4.945704 10.424021 4.350092 10.304428 1.108781 9.152584 2.186155 7.150644 4.587799 6.952580 5.736948 10.415136 3.197047 11.198365 10.643595 0.000000 8.736138 3.825374 9.972710 2.316347 9.521873 2.064775 6.001560 4.759190 9.768048 3.877026 9.668987 1.106232 8.589281 2.164705 7.098649 4.905224 7.258059 6.259300 9.671546 2.493482 10.644510 9.834705 1.785280 0.000000 2.450248 6.276144 3.909020 7.794146 2.754047 7.065386 2.275023 3.523195 4.533802 7.461255 2.208657 7.275638 1.102388 6.229173 2.702909 4.642658 4.131431 4.937163 3.558660 7.340161 3.120103 2.570463 8.225282 7.569711 0.000000 2.458671 7.562170 4.643637 8.855008 3.452059 8.147640 3.603426 4.906569 5.658556 8.133738 2.192937 8.602439 1.101968 7.696667 3.525894 5.852678 4.812472 5.861099 4.467320 8.301363 2.531195 2.516082 9.549035 8.947998 1.811189 0.000000 7.560429 2.458679 8.846713 4.643005 8.140654 3.452068 4.905028 3.602124 8.122902 5.658320 8.597933 2.192921 7.694729 1.101969 5.851074 3.524848 5.859673 4.811340 8.292535 4.467009 9.545015 8.943105 2.531432 2.515786 6.728931 8.320069 0.000000 6.276515 2.450284 7.789866 3.908610 7.062037 2.753815 3.523556 2.275372 7.455243 4.533326 7.274148 2.208642 6.229463 1.102384 4.643006 2.703179 4.937483 4.131701 7.335483 3.558291 8.224352 7.567839 3.120086 2.570679 5.238031 6.730832 1.811175 0.000000 2.917486 7.448932 3.257698 10.237846 1.021225 9.226392 3.975471 5.096882 2.548859 10.115477 2.135678 9.089023 2.799211 7.724036 3.699120 5.808702 4.675044 5.668954 2.116047 9.795178 2.569147 2.982873 9.869413 9.458090 3.063018 3.826674 7.885618 6.927785 0.000000 7.453586 2.918266 10.237522 3.257695 9.226945 1.021224 5.100765 3.978687 10.112269 2.548869 9.092294 2.135722 7.728796 2.799389 5.813022 3.702182 5.673141 4.678610 9.794121 2.116046 9.873836 9.461165 2.569132 2.982892 6.931216 7.892719 3.826952 3.062785 9.039881 0.000000 2.925558 4.971695 7.817994 9.117981 5.645660 7.236704 3.432183 3.909309 7.108784 8.218859 5.657983 7.434459 4.691228 6.340358 2.201132 3.426544 1.093889 2.175564 6.836113 8.166505 5.842736 6.652594 7.884365 8.294111 4.785885 5.172597 6.861705 6.015493 4.926201 6.556404 0.000000 4.971697 2.925565 9.114127 7.820249 7.233070 5.648079 3.909305 3.432192 8.212509 7.112814 7.433051 5.658752 6.340371 4.691205 3.426542 2.201132 2.175562 1.093889 8.161856 6.839034 7.883690 8.292671 5.842848 6.653291 6.015179 6.863143 5.171712 4.786108 6.552096 4.929325 2.535023 0.000000 6.299961 9.003211 2.530699 11.024134 3.269537 10.527601 6.233162 6.913923 1.016215 11.610910 4.537462 10.021539 5.516085 8.656752 6.579747 7.808140 7.568343 8.144567 2.062261 10.974145 5.185200 4.505281 10.806079 10.053647 5.293244 6.458581 8.442984 7.875960 3.559244 10.663527 8.057157 9.018448 0.000000 5.129617 8.014132 3.261952 10.803392 2.589245 9.946651 5.301107 6.025291 1.017341 11.158226 4.048460 9.473987 4.849297 8.018149 5.375695 6.715367 6.183948 6.821963 2.137039 10.567155 4.601356 4.446966 10.184286 9.694174 4.733081 5.902886 7.856961 7.319457 2.361521 9.934171 6.559449 7.620348 1.754964 0.000000 9.011338 6.300633 11.028369 2.530688 10.532483 3.269544 6.919865 6.237354 11.611847 1.016215 10.029445 4.537437 8.665567 5.515916 7.814918 6.583335 8.150781 7.573042 10.977450 2.062254 10.815488 10.061630 5.185315 4.505185 7.882600 8.454783 6.458195 5.292709 10.667610 3.559253 9.025165 8.061283 12.065965 11.725911 0.000000 8.022225 5.130535 10.807182 3.261948 9.951225 2.589261 6.031348 5.305534 11.158956 1.017341 9.481473 4.048479 8.026547 4.849317 6.722392 5.379709 6.828633 6.189181 10.570134 2.137035 10.193335 9.701570 4.601427 4.446930 7.325666 7.868113 5.902854 4.732647 9.938031 2.361538 7.627495 6.564114 11.725746 11.140151 1.754964 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H16N6O2S2</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="2.815484"
                                 y3="1.55829"
                                 z3="1.495077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-2.812675"
                                 y3="1.555181"
                                 z3="-1.49739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.184587"
                                 y3="-2.820976"
                                 z3="-0.515689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-5.188303"
                                 y3="-2.817754"
                                 z3="0.519966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.665865"
                                 y3="-0.56089"
                                 z3="-0.175353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-4.667687"
                                 y3="-0.558732"
                                 z3="0.175487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.61063"
                                 y3="0.381388"
                                 z3="0.325865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-0.608586"
                                 y3="0.380708"
                                 z3="-0.324326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="5.036383"
                                 y3="-1.3874"
                                 z3="-2.349336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-5.042781"
                                 y3="-1.380117"
                                 z3="2.350639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.518358"
                                 y3="-0.70754"
                                 z3="1.271753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.517439"
                                 y3="-0.708851"
                                 z3="-1.270992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.121666"
                                 y3="-0.309507"
                                 z3="1.775305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.119423"
                                 y3="-0.313238"
                                 z3="-1.772741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.2028"
                                 y3="1.565927"
                                 z3="0.636603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.200038"
                                 y3="1.564611"
                                 z3="-0.638875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.61765"
                                 y3="2.831132"
                                 z3="0.324291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.614131"
                                 y3="2.830455"
                                 z3="-0.3306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.971711"
                                 y3="-1.659065"
                                 z3="-0.982221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.975732"
                                 y3="-1.654891"
                                 z3="0.984266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="5.300378"
                                 y3="-0.132123"
                                 z3="1.807232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.686198"
                                 y3="-1.778545"
                                 z3="1.49205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.297912"
                                 y3="-0.134016"
                                 z3="-1.809342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.685782"
                                 y3="-1.780218"
                                 z3="-1.489127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.313213"
                                 y3="-0.825421"
                                 z3="1.23171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.024446"
                                 y3="-0.475807"
                                 z3="2.860305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.020014"
                                 y3="-0.482828"
                                 z3="-2.857035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.312479"
                                 y3="-0.828093"
                                 z3="-1.225919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.481938"
                                 y3="0.359434"
                                 z3="-0.577939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.483946"
                                 y3="0.362384"
                                 z3="0.576342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.120336"
                                 y3="3.765062"
                                 z3="0.592012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.116234"
                                 y3="3.763827"
                                 z3="-0.601343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.251981"
                                 y3="-2.170248"
                                 z3="-2.960367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.836316"
                                 y3="-0.477316"
                                 z3="-2.757629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.259957"
                                 y3="-2.161468"
                                 z3="2.963025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.842989"
                                 y3="-0.469222"
                                 z3="2.757255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                        </bondArray>
                        <formula concise="C10H16N6O2S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">300.27599999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16N6O2S2/c11-9(17)13-3-5-19-7-1-2-8(16-15-7)20-6-4-14-10(12)18/h1-2,13-14H,3-6,11-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,11,12,13,14,15,16,19,20,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,15.2,16.2,17.1,18.1/rA:36SSO1O1NNN2N2NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s5;s6;s1s11;s2s12;s1s7;s2s8;s15;s16s17;s3s5s9;s4s6s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s17;s18;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3664551 0.1039750 0.0973834</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= 12880 NPrTT= 64012 LenC2= 10110 LenP2D= 30344.</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= 248 RedAO= T EigKep= 2.04D-03 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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= 231 231 231 231 231 MxSgAt= 36 MxSgA2= 36.</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">-1664.05956480299</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1662.63503566529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.424529137705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1663.80240149924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.167365833955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.43829051824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.635889018994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.45127682256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012986304326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.49028678797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039009965402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.49724202648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006955238515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.49947274424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002230717760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.49978137603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000308631786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.49981685461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035478586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.49982288626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006031650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.50001328064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000190394375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.50001329766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.50001365655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000358891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.50001372075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.50001375311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.50001375611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.50001375620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.50001375621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1664.50001375624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1664.50001376</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.658363422815e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.339924862422e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.307022639177e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=484604644.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206518 IEndB=      206518 NGot=   939524096 MDV=   462638453</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638453 LenY=   462576508</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  30876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 939523484 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=484408946.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 4.19D+02 1.00D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 2.59D+02 2.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 9.93D-01 8.68D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.06D-03 2.84D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">82 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 1.40D-07 4.05D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.49D-11 3.06D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.79D-15 6.86D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 524 with 111 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 202.96 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">243.667 0.065 193.955 41.979 -0.024 171.253</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">379.845 0.170 413.706 110.380 -0.172 291.970</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2425.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Feb  7 23:50:42 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-88.11069 -88.11069 -18.71556 -18.71555 -14.05389 -14.05384 -14.01675 -14.01674 -14.01163 -14.01161 -10.02041 -10.02040 -9.99185 -9.99182 -9.96006 -9.95970 -9.94069 -9.94068 -9.93589 -9.93588 -7.71195 -7.71193 -5.73515 -5.73515 -5.72962 -5.72962 -5.72184 -5.72183 -0.95556 -0.94523 -0.94522 -0.84321 -0.84306 -0.81354 -0.81261 -0.80459 -0.77909 -0.73641 -0.71861 -0.67122 -0.65905 -0.62232 -0.59518 -0.57047 -0.56549 -0.53870 -0.53691 -0.50775 -0.50754 -0.49501 -0.47643 -0.47573 -0.47131 -0.43460 -0.43070 -0.42686 -0.40890 -0.40505 -0.39662 -0.39203 -0.39017 -0.36725 -0.36390 -0.35370 -0.35358 -0.34406 -0.34271 -0.33318 -0.33251 -0.31919 -0.30021 -0.29830 -0.29829 -0.27486 -0.23816 -0.21800 -0.21785 -0.21062 -0.21040 -0.20481 -0.20474 -0.20257 -0.20044</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="165">-0.10781 -0.07465 -0.02250 -0.01479 -0.00132 0.00978 0.01887 0.01913 0.04189 0.04314 0.04463 0.08645 0.09422 0.09533 0.10001 0.10122 0.11548 0.11925 0.12020 0.12395 0.12765 0.14239 0.14542 0.16037 0.16132 0.16805 0.17397 0.18389 0.18409 0.19117 0.19261 0.20457 0.20955 0.21281 0.21791 0.24186 0.24443 0.24795 0.25315 0.25589 0.26097 0.27896 0.28478 0.29903 0.30841 0.31752 0.32336 0.32834 0.33674 0.33749 0.33810 0.34151 0.34878 0.35217 0.36156 0.36996 0.37310 0.37766 0.38535 0.38834 0.39241 0.40855 0.42131 0.42860 0.43136 0.43850 0.45135 0.46553 0.48334 0.49718 0.50167 0.50418 0.51364 0.51600 0.52281 0.53480 0.54631 0.55228 0.56372 0.56707 0.58468 0.58600 0.60384 0.61009 0.61698 0.61925 0.66458 0.67365 0.68265 0.68722 0.70255 0.71105 0.73849 0.75441 0.79702 0.80338 0.80396 0.80828 0.80842 0.81184 0.82601 0.83165 0.84920 0.86935 0.88528 0.90119 0.91052 0.91779 0.92325 0.93317 0.94027 0.96119 0.97209 0.97403 1.00634 1.03645 1.03674 1.04992 1.07845 1.08280 1.09190 1.12768 1.12912 1.13893 1.18797 1.20154 1.24824 1.25406 1.33236 1.33603 1.34442 1.34980 1.39777 1.39994 1.50244 1.66225 1.66265 5.12242 5.12536 5.13011 5.13603 5.23585 5.25983 7.39686 7.47916 22.28215 22.35580 22.35604 22.47322 22.50170 22.50537 22.54499 22.61473 22.61832 22.68997 31.44004 31.44006 31.44774 31.47079 31.47081 31.54585 41.55467 41.55469 191.64136 191.74118</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">S S O O N N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">0.162134 0.162119 -0.312795 -0.312793 -0.370845 -0.370865 -0.088591 -0.088622 -0.645590 -0.645583 -0.336552 -0.336673 -0.622668 -0.622566 -0.235255 -0.235231 -0.139666 -0.139638 0.292816 0.292802 0.224693 0.274983 0.224707 0.274998 0.335628 0.267173 0.267188 0.335609 0.292131 0.292141 0.261201 0.261199 0.340618 0.300581 0.340624 0.300588</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">S S O O N N N N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.162134 0.162119 -0.312795 -0.312793 -0.078714 -0.078724 -0.088591 -0.088622 -0.004390 -0.004370 0.163123 0.163033 -0.019866 -0.019768 -0.235255 -0.235231 0.121535 0.121561 0.292816 0.292802</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">-3.73343052e-04 3.31583876e+00 -3.49887946e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.43667366e+02 6.46187928e-02 1.93955177e+02 4.19794130e+01 -2.38125419e-02 1.71252693e+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">-12.6975 -8.9340 -0.0014 0.0003 0.0005 3.3872 7.3521 8.6938 11.0292</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="102">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="102">-4.7099 5.2330 9.2369 26.8398 30.6829 38.4140 61.9244 62.6405 81.9702 88.3274 96.5369 130.8822 175.4457 189.4156 214.5419 251.9899 268.7676 273.7080 281.0279 297.5532 307.9412 360.8061 372.2171 378.5308 423.1224 434.0232 463.5590 467.7145 473.3045 477.9944 483.9239 517.2636 545.1467 547.5413 586.9489 592.2673 617.0601 625.8979 635.2378 715.8362 715.9660 728.9794 742.4349 796.1876 797.5485 825.2192 937.4343 938.0303 967.1760 969.6972 971.4230 974.1550 1001.2210 1038.4102 1038.8852 1051.9982 1054.8662 1116.2637 1138.1939 1142.9656 1142.9999 1146.5913 1190.2738 1190.9564 1223.9689 1224.2255 1264.4835 1278.1360 1279.1831 1312.6529 1312.7164 1343.9861 1367.2774 1367.4826 1446.3773 1446.9524 1464.8949 1465.1288 1481.2300 1497.7214 1498.6636 1552.8922 1600.7279 1600.9581 1649.9888 1650.3040 2974.9566 2974.9850 3027.8678 3028.1681 3048.2471 3048.2691 3114.9706 3115.0836 3149.2827 3170.5263 3541.7179 3541.7665 3549.7836 3549.8036 3703.7320 3703.7501</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="102">5.7403 8.0183 7.8722 5.5296 5.3629 5.0263 6.6707 4.3625 5.6815 4.8643 7.2448 3.4478 3.6151 5.7480 5.2428 1.9500 1.2663 5.2086 2.9242 1.9668 2.0241 4.7510 4.9454 6.3437 3.2211 3.4356 1.6029 1.3824 3.5914 1.6657 1.8057 8.5152 1.2408 1.2437 4.9662 4.2612 5.7895 5.2068 6.7332 9.2355 9.2705 7.0418 8.6942 1.8147 1.8592 1.4593 2.3542 2.3670 2.9342 1.4278 1.8047 2.6690 5.5271 1.7779 1.8270 2.2104 2.2396 3.2683 2.9687 2.2304 2.2352 2.4572 1.3003 1.3069 1.3100 1.2974 3.4730 1.2429 1.2835 1.6509 1.6444 2.2932 1.4190 1.4144 1.0891 1.0890 1.1022 1.0986 4.4443 2.3601 2.3728 6.2589 1.3365 1.3326 3.5655 3.6145 1.0648 1.0648 1.0600 1.0600 1.0947 1.0947 1.1088 1.1087 1.0890 1.1000 1.0611 1.0610 1.0612 1.0613 1.1039 1.1039</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="102">0.0001 0.0001 0.0004 0.0023 0.0030 0.0044 0.0151 0.0101 0.0225 0.0224 0.0398 0.0348 0.0656 0.1215 0.1422 0.0730 0.0539 0.2299 0.1361 0.1026 0.1131 0.3644 0.4037 0.5355 0.3398 0.3813 0.2029 0.1782 0.4740 0.2242 0.2491 1.3424 0.2173 0.2197 1.0080 0.8807 1.2988 1.2018 1.6008 2.7883 2.7999 2.2048 2.8235 0.6778 0.6968 0.5855 1.2189 1.2271 1.6171 0.7910 1.0034 1.4923 3.2644 1.1295 1.1618 1.4413 1.4683 2.3994 2.2659 1.7167 1.7205 1.9033 1.0854 1.0921 1.1563 1.1456 3.2718 1.1963 1.2374 1.6760 1.6695 2.4405 1.5629 1.5583 1.3424 1.3434 1.3936 1.3895 5.7452 3.1192 3.1400 8.8926 2.0177 2.0124 5.7192 5.7999 5.5524 5.5524 5.7256 5.7266 5.9929 5.9930 6.3387 6.3390 6.3637 6.5148 7.8421 7.8420 7.8785 7.8791 8.9222 8.9223</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="102">0.1641 0.0290 0.0929 30.0241 1.7085 0.9848 26.0344 0.8897 0.3714 3.1330 16.6593 0.7398 17.8681 1.2082 12.6445 1.3077 3.9292 2.1938 12.6127 0.5671 13.4366 1.9851 9.3429 0.0180 19.1470 5.3248 501.4844 23.9814 48.4404 199.9122 1.0202 32.9185 268.4325 4.5517 38.0870 3.9004 5.1404 0.8948 11.2514 36.8381 1.8260 0.0245 7.1278 5.8549 21.5033 38.1882 8.6021 30.5366 8.9575 3.3004 10.3956 2.1552 0.3789 15.5584 2.4369 44.1498 8.0360 220.9407 0.0001 13.2955 14.1776 21.0357 0.0056 0.1808 15.3365 41.6309 4.9891 9.5800 14.2708 22.0028 287.1100 237.9642 18.7076 14.0067 3.2121 11.9112 59.5702 41.1138 9.1269 597.9981 193.0129 7.8330 106.7007 74.2367 214.7905 361.9903 92.7257 13.7044 45.2927 8.0080 11.5754 8.2438 20.1859 0.0569 1.6410 4.2672 53.0232 23.2586 18.2168 9.2238 23.5443 50.2378</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="36">16 16 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        inline="InChI=1S/C10H16N6O2S2/c11-9(17)13-3-5-19-7-1-2-8(16-15-7)20-6-4-14-10(12)18/h1-2,13-14H,3-6,11-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,11,12,13,14,15,16,19,20,9,10,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,7.3,8.3,9.3,10.3,15.2,16.2,17.1,18.1/rA:36SSO1O1NNN2N2NNCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s5;s6;s1s11;s2s12;s1s7;s2s8;s15;s16s17;s3s5s9;s4s6s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s17;s18;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
