<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000159491</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.5043"
                        y3="1.9426"
                        z3="0.6677"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.4480"
                        y3="-2.4850"
                        z3="-0.0877"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.3926"
                        y3="-0.6565"
                        z3="0.4609"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.6926"
                        y3="-0.2906"
                        z3="0.2466"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.1227"
                        y3="1.6598"
                        z3="0.1465"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-5.0810"
                        y3="-1.2699"
                        z3="-0.4813"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-5.4172"
                        y3="1.0256"
                        z3="-0.3443"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-5.9174"
                        y3="-0.2116"
                        z3="-0.5474"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.0798"
                        y3="0.4476"
                        z3="-0.0340"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.4708"
                        y3="-0.8869"
                        z3="0.6154"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.8853"
                        y3="0.6870"
                        z3="-1.3181"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.9749"
                        y3="-0.9731"
                        z3="0.8649"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.3886"
                        y3="0.5981"
                        z3="-1.0655"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.7722"
                        y3="-0.7258"
                        z3="-0.4119"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.5803"
                        y3="0.4883"
                        z3="-0.3223"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.7836"
                        y3="0.3770"
                        z3="0.9642"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.3184"
                        y3="0.4013"
                        z3="0.6877"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.9732"
                        y3="1.0778"
                        z3="0.3133"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.6410"
                        y3="-1.2780"
                        z3="-0.0192"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.9267"
                        y3="-0.6572"
                        z3="-0.2085"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.1373"
                        y3="0.7293"
                        z3="-0.1272"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.3221"
                        y3="1.2568"
                        z3="0.6691"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.1599"
                        y3="-1.7229"
                        z3="-0.0240"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.9806"
                        y3="-1.0206"
                        z3="1.5841"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.6470"
                        y3="1.6744"
                        z3="-1.7312"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.6034"
                        y3="-0.0522"
                        z3="-2.0789"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.2256"
                        y3="-1.9601"
                        z3="1.2697"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.2623"
                        y3="-0.2343"
                        z3="1.6233"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.6995"
                        y3="1.4281"
                        z3="-0.4190"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.9285"
                        y3="0.7116"
                        z3="-2.0124"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.8440"
                        y3="-0.7279"
                        z3="-0.1839"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.5938"
                        y3="-1.5462"
                        z3="-1.1180"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.2998"
                        y3="-0.3196"
                        z3="-1.0105"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.3288"
                        y3="1.4269"
                        z3="-0.8322"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.0459"
                        y3="1.1854"
                        z3="1.6562"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.9747"
                        y3="-0.5694"
                        z3="1.4790"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.9027"
                        y3="-0.3441"
                        z3="-0.7461"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
               </bondArray>
               <formula concise="C 13 H 16 N 6 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">288.2436999999998</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/C13H16N6OS/c20-12-10-11(16-18-15-10)14-13-19(12)17-9(21-13)7-6-8-4-2-1-3-5-8/h8,18H,1-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,10,11,15,16,9,17,20,21,19,18,5,6,7,3,8,4,2,1/E:(2,3)(4,5)/CRV:9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,17.2,20.1/rA:37SO1N2NN2N2N2NCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;;s6s7;;s9;s9;s10;s11;s12s13;s9;s15;s1s3s16;s1s4s5;s2s4;s6s19;s5s7s20;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2144.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=000159491.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000159491</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">32 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">31.9720718 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 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="37">0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">17 18 19 4 17 18 19 18 21 8 20 8 21 37 10 11 15 22 12 23 24 13 25 26 14 27 28 14 29 30 31 32 16 33 34 17 35 36 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.7472 1.741 1.2243 1.3674 1.2946 1.3985 1.3947 1.2992 1.4036 1.3505 1.335 1.3499 1.3316 1.0138 1.5348 1.5346 1.5275 1.099 1.5271 1.0974 1.0939 1.527 1.0965 1.0976 1.5255 1.0958 1.0971 1.5255 1.0971 1.0959 1.0958 1.097 1.5173 1.0977 1.0974 1.4913 1.096 1.0942 1.4402 1.4048</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">17 4 3 3 18 18 8 8 6 6 7 10 10 10 11 11 15 9 9 9 12 12 23 9 9 9 13 13 25 10 10 10 14 14 27 11 11 11 14 14 29 12 12 12 13 13 31 9 9 9 16 16 33 15 15 15 17 17 35 1 1 3 1 1 4 2 2 4 6 6 19 5 5 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 3 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">18 17 18 19 19 21 20 21 7 37 37 11 15 22 15 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 14 29 30 29 30 30 13 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 3 16 16 4 5 5 4 20 20 19 21 21 7 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">87.7889 109.3267 116.4308 119.1384 124.4308 111.569 100.7103 100.1812 118.7745 120.6014 120.6241 110.8533 110.6783 108.2613 110.6818 107.742 108.515 111.6627 110.1008 111.5196 109.3429 106.8461 107.2112 111.6692 109.9766 109.8848 109.1898 109.1663 106.8278 111.6472 109.6651 109.4482 109.6102 109.4211 106.9324 111.6522 109.4171 109.6367 109.4416 109.6457 106.9305 111.5848 109.6793 109.4204 109.6804 109.4117 106.951 110.6995 110.4604 109.6012 110.0847 109.6563 106.2377 110.9465 110.8291 111.7567 109.8889 105.8387 107.4048 117.3994 118.6283 123.9722 109.0542 123.3745 127.5712 126.9753 123.9416 109.0831 126.9347 109.5838 123.4815 125.3855 123.8644 110.7502</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="114">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">18 18 17 17 17 17 4 4 3 3 19 19 3 3 18 18 21 21 18 18 20 20 8 8 21 21 8 8 11 11 11 15 15 15 22 22 22 10 10 10 15 15 15 22 22 22 10 10 10 11 11 11 22 22 22 9 9 9 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 9 9 9 33 33 33 34 34 34 15 15 35 35 36 36 2 2 4 4 6 6 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">17 17 18 18 4 4 17 17 18 18 18 18 19 19 19 19 18 18 21 21 8 8 20 20 8 8 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">3 16 4 5 18 19 1 16 1 5 1 5 2 20 2 20 1 4 7 20 7 37 19 21 6 37 5 20 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 16 33 34 16 33 34 16 33 34 14 27 28 14 27 28 14 27 28 14 29 30 14 29 30 14 29 30 13 31 32 13 31 32 13 31 32 12 31 32 12 31 32 12 31 32 17 35 36 17 35 36 17 35 36 1 3 1 3 1 3 6 21 6 21 5 7 5 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">-0.052 -179.951 0.0311 -179.9805 -0.0276 179.9918 0.0546 179.9476 -0.0096 -179.9973 179.9698 -0.0179 0.0157 179.998 -179.9632 0.0192 -179.985 0.0011 -179.9702 0.0108 0.0102 179.9974 -179.9798 -0.0063 -0.0094 -179.9965 179.9875 0.0043 54.6185 -67.0407 174.0779 177.8303 56.1711 -62.7104 -63.3561 174.9847 56.1032 -54.6163 -176.0001 66.6748 -177.8261 60.7901 -56.5349 63.674 -57.7098 -175.0349 61.7982 -60.3969 -177.1196 -174.8909 62.914 -53.8086 -56.8617 -179.0568 64.2206 -54.7843 -176.4715 66.5161 67.3119 -54.3754 -171.3878 -176.9697 61.343 -55.6694 54.7792 -66.5292 176.4952 176.6178 55.3094 -61.6662 -66.9277 171.7639 54.7883 54.461 176.2052 -66.7679 176.18 -62.0759 54.951 -66.8551 54.8891 171.9159 -54.4579 -176.2015 66.7761 66.8363 -54.9073 -171.9297 -176.1687 62.0877 -54.9347 -179.386 58.2447 -61.5184 -56.9714 -179.3407 60.8961 59.5644 -62.8049 177.4319 -90.1074 90.0008 32.8065 -147.0853 148.4826 -31.4092 -0.0545 179.9755 179.9625 -0.0075 -179.9821 0.0014 -0.0075 179.976</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">222</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13203 NPrTT= 66918 LenC2= 10577 LenP2D= 33374.</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= 250 RedAO= T EigKep= 1.04D-03 NBF= 250</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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 222</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="105">0.00066 0.00150 0.00476 0.00548 0.00577 0.00660 0.01382 0.01566 0.01672 0.01881 0.01894 0.01897 0.01938 0.01954 0.01977 0.02209 0.02303 0.03105 0.03563 0.03590 0.03702 0.03919 0.04096 0.04198 0.04239 0.04569 0.04829 0.04862 0.04905 0.04928 0.05400 0.05532 0.05604 0.05635 0.06036 0.06473 0.08089 0.08148 0.08152 0.08232 0.08260 0.08356 0.08437 0.08617 0.09450 0.12057 0.12164 0.12272 0.13090 0.14094 0.15774 0.15967 0.16132 0.17412 0.20822 0.21805 0.22401 0.23131 0.24957 0.25000 0.25003 0.25035 0.25113 0.26440 0.27405 0.27825 0.28028 0.28335 0.29496 0.29588 0.29947 0.30066 0.30461 0.31349 0.33790 0.33894 0.33936 0.33956 0.33967 0.34000 0.34008 0.34019 0.34044 0.34101 0.34127 0.34141 0.34164 0.34277 0.34360 0.34613 0.36545 0.37466 0.38895 0.39942 0.42262 0.44344 0.45408 0.49889 0.50948 0.52035 0.56325 0.63636 0.64917 0.67278 0.91912</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.31272901D-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">0.00091278 0.00000040</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000024 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="228">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="228">3.50015 3.43595 2.35574 2.65774 2.48767 2.69158 2.78125 2.48500 2.61912 2.58477 2.60013 2.60114 2.60518 1.92547 2.93329 2.93263 2.92818 2.10495 2.92546 2.09942 2.09302 2.92357 2.09486 2.09919 2.92249 2.09222 2.09770 2.92284 2.09747 2.09234 2.09218 2.09724 2.93716 2.09434 2.09660 2.83039 2.09483 2.08591 2.76208 2.72644 1.52534 1.94092 2.04702 2.07151 2.16465 1.97283 1.76979 1.76679 2.06863 2.10956 2.10500 1.92185 1.96641 1.88307 1.92375 1.87834 1.88756 1.95536 1.89543 1.93131 1.90715 1.90909 1.86302 1.95703 1.91591 1.89934 1.92103 1.90557 1.86237 1.94537 1.91744 1.90599 1.92563 1.90496 1.86245 1.94240 1.90692 1.91897 1.90546 1.92507 1.86320 1.93712 1.92431 1.90545 1.92481 1.90555 1.86502 1.97819 1.91351 1.89941 1.90317 1.90462 1.86132 1.97835 1.90302 1.93141 1.91076 1.86199 1.87536 2.01431 2.10899 2.15987 1.89717 2.17471 2.21130 2.13550 2.26115 1.88653 2.22369 1.91214 2.14735 2.19206 2.18370 1.90742 0.00375 3.14065 -0.00312 3.14043 0.00048 -3.14035 -0.00312 -3.13987 0.00232 -3.14128 -3.14008 -0.00049 -0.00155 3.14040 3.14086 -0.00037 3.13991 0.00063 3.14063 0.00010 0.00022 -3.14143 -3.14144 -0.00032 -0.00001 -3.14155 -3.14087 -0.00019 0.95288 -1.15529 3.08842 3.10829 1.00013 -1.03935 -1.09253 3.08249 1.04302 -0.95650 -3.09750 1.15339 -3.13658 1.00561 -1.02669 1.09184 -1.04916 -3.08145 1.14717 -0.98373 -3.01347 -2.98165 1.17063 -0.85910 -0.93258 -3.06349 1.18996 -0.96737 -3.10735 1.13876 1.13398 -1.00599 -3.04307 -3.11552 1.02769 -1.00939 0.97180 -1.13367 3.11011 3.10990 1.00443 -1.03498 -1.13449 3.04323 1.00382 0.96117 3.09925 -1.14011 3.09644 -1.04867 0.99516 -1.14556 0.99252 3.03634 -0.96215 -3.09993 1.13908 1.14419 -0.99360 -3.03777 -3.09693 1.04847 -0.99570 3.10638 0.97325 -1.08586 -1.04014 3.10991 1.05080 0.98676 -1.14637 3.07770 -1.05409 2.08241 1.07474 -2.07196 3.09898 -0.04771 0.00089 -3.14017 -3.14109 0.00103 3.14103 0.00034 -0.00101 3.14149</array>
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                     </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">0.000065 0.000009 0.003948 0.000913</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">-4.804266e-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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">17 18 19 4 17 18 19 18 21 8 20 8 21 37 10 11 15 22 12 23 24 13 25 26 14 27 28 14 29 30 31 32 16 33 34 17 35 36 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.8522 1.8182 1.2466 1.4064 1.3164 1.4243 1.4718 1.315 1.386 1.3678 1.3759 1.3765 1.3786 1.0189 1.5522 1.5519 1.5495 1.1139 1.5481 1.111 1.1076 1.5471 1.1086 1.1108 1.5465 1.1072 1.1101 1.5467 1.1099 1.1072 1.1071 1.1098 1.5543 1.1083 1.1095 1.4978 1.1085 1.1038 1.4616 1.4428</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">17 4 3 3 18 18 8 8 6 6 7 10 10 10 11 11 15 9 9 9 12 12 23 9 9 9 13 13 25 10 10 10 14 14 27 11 11 11 14 14 29 12 12 12 13 13 31 9 9 9 16 16 33 15 15 15 17 17 35 1 1 3 1 1 4 2 2 4 6 6 19 5 5 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 3 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 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 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">18 17 18 19 19 21 20 21 7 37 37 11 15 22 15 22 22 12 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 14 29 30 29 30 30 13 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 3 16 16 4 5 5 4 20 20 19 21 21 7 20 20</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">87.3956 111.2067 117.2857 118.6888 124.0255 113.0347 101.4017 101.2294 118.5238 120.8689 120.6073 110.1141 112.6671 107.8919 110.2225 107.6207 108.1491 112.0337 108.5999 110.6561 109.2718 109.3831 106.7431 112.1296 109.7734 108.8243 110.0669 109.1811 106.7061 111.4613 109.8614 109.2051 110.3303 109.1464 106.7107 111.2911 109.2587 109.9487 109.1746 110.2985 106.7536 110.9886 110.2547 109.1744 110.2833 109.1798 106.8578 113.3419 109.6359 108.8279 109.0435 109.1265 106.6461 113.3512 109.0352 110.6618 109.4785 106.6839 107.4502 115.4117 120.8364 123.7513 108.6998 124.6019 126.6982 122.3553 129.5542 108.0904 127.408 109.5578 123.0342 125.5957 125.1169 109.2873</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="113">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">18 18 17 17 17 17 4 4 3 3 19 19 3 3 18 18 21 21 18 18 20 20 8 8 21 21 8 8 11 11 11 15 15 15 22 22 22 10 10 10 15 15 15 22 22 22 10 10 10 11 11 11 22 22 22 9 9 9 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 9 9 9 33 33 33 34 34 34 15 15 35 35 36 36 2 2 4 4 6 6 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">17 17 18 18 4 4 17 17 18 18 18 18 19 19 19 19 18 18 21 21 8 8 20 20 8 8 21 21 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">3 16 4 5 18 19 1 16 1 5 1 5 2 20 2 20 1 4 7 20 7 37 19 21 6 37 5 20 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 16 33 34 16 33 34 16 33 34 14 27 28 14 27 28 14 27 28 14 29 30 14 29 30 14 29 30 13 31 32 13 31 32 13 31 32 12 31 32 12 31 32 12 31 32 17 35 36 17 35 36 17 35 36 1 3 1 3 1 3 6 21 6 21 5 7 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">0.215 179.9461 -0.1786 179.9334 0.0274 -179.9291 -0.1789 -179.9011 0.1328 -179.9822 -179.9133 -0.0283 -0.0886 179.9319 179.958 -0.0215 179.9039 0.0362 179.9449 0.0054 0.0123 180.0092 -179.9913 -0.0183 -0.0007 180.0024 -179.9587 -0.0111 54.5958 -66.193 176.9534 178.092 57.3032 -59.5503 -62.5972 176.6139 59.7604 -54.8035 -177.4738 66.0842 -179.7126 57.617 -58.8249 62.558 -60.1124 -176.5543 65.7282 -56.3638 -172.6589 -170.8358 67.0722 -49.223 -53.433 -175.525 68.1798 -55.4264 -178.0378 65.246 64.9725 -57.6388 -174.355 -178.5061 58.8825 -57.8337 55.6802 -64.9544 178.1962 178.1842 57.5496 -59.2999 -65.0013 174.3641 57.5147 55.0712 177.5737 -65.3235 177.413 -60.0844 57.0183 -65.6356 56.867 173.9697 -55.127 -177.613 65.2645 65.5571 -56.9289 -174.0514 -177.4411 60.0729 -57.0496 177.9827 55.7632 -62.2151 -59.5958 178.1847 60.2064 56.5372 -65.6823 176.3394 -60.3947 119.3131 61.5779 -118.7143 177.5584 -2.7338 0.0513 -179.9185 -179.9712 0.0591 179.9676 0.0197 -0.0579</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.5043"
                                 y3="1.9426"
                                 z3="0.6677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.4480"
                                 y3="-2.4850"
                                 z3="-0.0877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.3926"
                                 y3="-0.6565"
                                 z3="0.4609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.6926"
                                 y3="-0.2906"
                                 z3="0.2466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.1227"
                                 y3="1.6598"
                                 z3="0.1465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.0810"
                                 y3="-1.2699"
                                 z3="-0.4813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.4172"
                                 y3="1.0256"
                                 z3="-0.3443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-5.9174"
                                 y3="-0.2116"
                                 z3="-0.5474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.0798"
                                 y3="0.4476"
                                 z3="-0.0340">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.4708"
                                 y3="-0.8869"
                                 z3="0.6154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.8853"
                                 y3="0.6870"
                                 z3="-1.3181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.9749"
                                 y3="-0.9731"
                                 z3="0.8649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.3886"
                                 y3="0.5981"
                                 z3="-1.0655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.7722"
                                 y3="-0.7258"
                                 z3="-0.4119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.5803"
                                 y3="0.4883"
                                 z3="-0.3223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.7836"
                                 y3="0.3770"
                                 z3="0.9642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.3184"
                                 y3="0.4013"
                                 z3="0.6877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.9732"
                                 y3="1.0778"
                                 z3="0.3133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.6410"
                                 y3="-1.2780"
                                 z3="-0.0192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.9267"
                                 y3="-0.6572"
                                 z3="-0.2085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.1373"
                                 y3="0.7293"
                                 z3="-0.1272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.3221"
                                 y3="1.2568"
                                 z3="0.6691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.1599"
                                 y3="-1.7229"
                                 z3="-0.0240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.9806"
                                 y3="-1.0206"
                                 z3="1.5841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.6470"
                                 y3="1.6744"
                                 z3="-1.7312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.6034"
                                 y3="-0.0522"
                                 z3="-2.0789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.2256"
                                 y3="-1.9601"
                                 z3="1.2697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.2623"
                                 y3="-0.2343"
                                 z3="1.6233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.6995"
                                 y3="1.4281"
                                 z3="-0.4190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.9285"
                                 y3="0.7116"
                                 z3="-2.0124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.8440"
                                 y3="-0.7279"
                                 z3="-0.1839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.5938"
                                 y3="-1.5462"
                                 z3="-1.1180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.2998"
                                 y3="-0.3196"
                                 z3="-1.0105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.3288"
                                 y3="1.4269"
                                 z3="-0.8322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.0459"
                                 y3="1.1854"
                                 z3="1.6562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.9747"
                                 y3="-0.5694"
                                 z3="1.4790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.9027"
                                 y3="-0.3441"
                                 z3="-0.7461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 16 N 6 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.2436999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16N6OS/c20-12-10-11(16-18-15-10)14-13-19(12)17-9(21-13)7-6-8-4-2-1-3-5-8/h8,18H,1-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,10,11,15,16,9,17,20,21,19,18,5,6,7,3,8,4,2,1/E:(2,3)(4,5)/CRV:9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,17.2,20.1/rA:37SO1N2NN2N2N2NCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;;s6s7;;s9;s9;s10;s11;s12s13;s9;s15;s1s3s16;s1s4s5;s2s4;s6s19;s5s7s20;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 4.894103 0.000000 2.609706 2.805182 0.000000 2.564481 2.344734 1.367409 0.000000 2.684706 4.205881 3.594098 2.420592 0.000000 5.708462 2.926445 4.821317 3.601405 3.579415 0.000000 5.099178 4.605030 5.359516 3.994270 2.430602 2.324031 0.000000 5.951361 4.173297 5.633651 4.299490 3.434237 1.350531 1.349857 0.000000 4.872513 7.156480 4.633177 5.826172 7.306026 9.331138 9.519631 10.032055 0.000000 5.723672 7.135690 4.871305 6.203151 8.022892 9.622179 10.116878 10.474867 1.534761 0.000000 5.879432 8.084105 5.729403 6.831746 8.198747 10.191017 10.353958 10.867373 1.534619 2.527329 0.000000 7.107758 8.610374 6.388154 7.722607 9.498136 11.141511 11.629140 12.000053 2.533340 1.527088 2.951042 0.000000 7.233515 9.409947 7.063186 8.235119 9.646812 11.635396 11.835531 12.343487 2.533219 2.951035 1.526965 2.523145 0.000000 7.825174 9.392123 7.218098 8.501521 10.193721 11.865884 12.314765 12.700737 2.961198 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9390097 0.1022226 0.0965301</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="170">-0.10038 -0.07812 -0.05136 -0.04017 -0.03172 0.03810 0.05125 0.07709 0.08016 0.08255 0.08513 0.09492 0.09953 0.10578 0.11041 0.12157 0.12747 0.13090 0.13395 0.13519 0.14510 0.15452 0.15897 0.16156 0.17387 0.17605 0.18525 0.18929 0.19234 0.19512 0.19823 0.20425 0.20971 0.21295 0.21385 0.21790 0.22702 0.23156 0.23753 0.24736 0.25073 0.25284 0.26515 0.27024 0.28824 0.29217 0.29513 0.30079 0.30504 0.30975 0.31736 0.32255 0.32793 0.33401 0.34155 0.34542 0.35243 0.35490 0.36299 0.37076 0.37511 0.38228 0.39291 0.40298 0.40819 0.41669 0.42169 0.43244 0.44586 0.45445 0.45808 0.46577 0.47206 0.47792 0.48787 0.49009 0.49406 0.50304 0.51685 0.52167 0.52986 0.53548 0.53918 0.54968 0.55434 0.56393 0.57511 0.58215 0.58895 0.60103 0.60884 0.61632 0.63101 0.65820 0.67199 0.68519 0.68752 0.71080 0.71768 0.72235 0.73645 0.77276 0.80589 0.81067 0.81876 0.82659 0.83632 0.85747 0.87023 0.90802 0.92027 0.93089 0.93564 0.95926 0.96471 0.97953 0.99924 1.00809 1.01700 1.02673 1.04568 1.05819 1.06350 1.07065 1.07826 1.11724 1.14344 1.16574 1.18545 1.18850 1.20341 1.21091 1.22766 1.25031 1.30481 1.32741 1.37343 1.39529 1.40219 1.41843 1.43798 1.44062 1.50835 1.52898 1.69233 5.05896 5.07814 5.18921 7.47743 22.34320 22.41563 22.42442 22.50357 22.55460 22.58153 22.60643 22.64397 22.66711 22.67231 22.68712 22.69553 22.70019 31.32731 31.39777 31.48080 31.49246 31.51038 31.52497 41.54626 191.75934</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="250">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
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                                 x3="-0.433756"
                                 y3="1.887623"
                                 z3="-0.0902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-2.782322"
                                 y3="-2.414905"
                                 z3="0.927928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.578023"
                                 y3="-0.664321"
                                 z3="0.760088">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.875024"
                                 y3="-0.280804"
                                 z3="0.374457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.168584"
                                 y3="1.595466"
                                 z3="-0.521553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.457886"
                                 y3="-1.179859"
                                 z3="-0.015318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.548974"
                                 y3="1.044008"
                                 z3="-0.79619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-6.192439"
                                 y3="-0.139877"
                                 z3="-0.515073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.167994"
                                 y3="0.380973"
                                 z3="0.017424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.622262"
                                 y3="-1.028442"
                                 z3="0.482845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.010826"
                                 y3="0.837334"
                                 z3="-1.203113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.141883"
                                 y3="-1.08232"
                                 z3="0.77341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.529756"
                                 y3="0.789093"
                                 z3="-0.913272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.968457"
                                 y3="-0.619554"
                                 z3="-0.449018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.657414"
                                 y3="0.439404"
                                 z3="-0.322818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.73913"
                                 y3="0.216132"
                                 z3="0.911152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.279544"
                                 y3="0.320124"
                                 z3="0.591558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.045493"
                                 y3="1.046372"
                                 z3="-0.113639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.967061"
                                 y3="-1.259881"
                                 z3="0.496873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.200569"
                                 y3="-0.623606"
                                 z3="0.038652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.253419"
                                 y3="0.736852"
                                 z3="-0.438785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.364265"
                                 y3="1.095701"
                                 z3="0.848925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.37517"
                                 y3="-1.761617"
                                 z3="-0.314429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.063831"
                                 y3="-1.34011"
                                 z3="1.387139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.713059"
                                 y3="1.862373"
                                 z3="-1.502305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.782401"
                                 y3="0.174198"
                                 z3="-2.064537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.432398"
                                 y3="-2.109351"
                                 z3="1.067694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.371817"
                                 y3="-0.425405"
                                 z3="1.638174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.774894"
                                 y3="1.526816"
                                 z3="-0.121048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.096285"
                                 y3="1.089835"
                                 z3="-1.815783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="8.048462"
                                 y3="-0.62435"
                                 z3="-0.205463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.82297"
                                 y3="-1.339426"
                                 z3="-1.281061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.419442"
                                 y3="-0.321158"
                                 z3="-1.093005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.429426"
                                 y3="1.428174"
                                 z3="-0.77146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.999683"
                                 y3="0.956124"
                                 z3="1.694339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.899056"
                                 y3="-0.788781"
                                 z3="1.33892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.193775"
                                 y3="-0.237137"
                                 z3="-0.676505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 16 N 6 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.2436999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16N6OS/c20-12-10-11(16-18-15-10)14-13-19(12)17-9(21-13)7-6-8-4-2-1-3-5-8/h8,18H,1-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,10,11,15,16,9,17,20,21,19,18,5,6,7,3,8,4,2,1/E:(2,3)(4,5)/CRV:9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,17.2,20.1/rA:37SO1N2NN2N2N2NCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;;s6s7;;s9;s9;s10;s11;s12s13;s9;s15;s1s3s16;s1s4s5;s2s4;s6s19;s5s7s20;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 5.006405 0.000000 2.693737 2.819867 0.000000 2.644851 2.384094 1.406417 0.000000 2.784009 4.281736 3.668821 2.448780 0.000000 5.887014 3.094139 4.967907 3.714448 3.633126 0.000000 5.232166 4.753002 5.481856 4.077187 2.458818 2.358738 0.000000 6.119943 4.345906 5.781241 4.410351 3.486424 1.367803 1.376466 0.000000 4.843313 7.546711 4.916184 6.089622 7.455929 9.751659 9.773488 10.387176 0.000000 5.864736 7.546406 5.220384 6.541058 8.281968 10.093586 10.458730 10.896933 1.552233 0.000000 5.655542 8.709280 6.111003 7.152195 8.242696 10.727249 10.569659 11.266832 1.551883 2.544515 0.000000 7.266733 9.024472 6.732907 8.066746 9.774061 11.626962 11.985869 12.437198 2.570793 1.548089 2.978423 0.000000 7.097514 10.018503 7.445338 8.569904 9.739686 12.181406 12.081987 12.762280 2.571123 2.981796 1.547088 2.549025 0.000000 7.823519 10.009843 7.642860 8.888196 10.376473 12.446528 12.632263 13.169801 3.010186 2.557380 2.554114 1.546515 1.546699 0.000000 3.421518 6.269145 3.585937 4.641971 5.942915 8.280983 8.242235 8.870876 1.549526 2.581529 2.543976 3.957131 3.932676 4.440992 0.000000 2.918565 5.231268 2.483388 3.687424 5.295363 7.389464 7.531060 8.066638 2.593319 3.169363 3.944617 4.592296 5.158187 5.467568 1.554278 0.000000 1.852200 4.119290 1.316418 2.247312 3.841237 5.961238 6.035021 6.582006 3.931078 4.548587 5.086588 6.030501 6.445897 6.834278 2.550407 1.497780 0.000000 1.818226 3.688932 2.417300 1.424323 1.315003 4.075562 3.569351 4.331917 6.250388 7.008538 7.142989 8.505957 8.616292 9.172736 4.746525 4.007850 2.535850 0.000000 4.082777 1.246602 2.476182 1.471775 3.038224 2.544200 3.694075 3.561110 7.336981 7.592864 8.422289 9.114870 9.817145 10.000963 5.932469 4.949593 3.611901 2.557502 0.000000 4.528991 2.451732 3.693910 2.374540 2.510598 1.375927 2.301324 2.123240 8.428671 8.843277 9.408833 10.378661 10.864702 11.179669 6.949287 6.061885 4.611697 2.730637 1.461627 0.000000 4.004449 3.737058 4.112070 2.711780 1.385978 2.303008 1.378603 2.129383 8.441267 9.096339 9.296265 10.622670 10.793735 11.303560 6.918204 6.164749 4.667229 2.253100 2.552864 1.442770 0.000000 4.952787 7.962682 5.247073 6.406919 7.672796 10.119276 10.048950 10.715930 1.113890 2.170843 2.166946 2.812367 2.808682 3.377658 2.171877 2.769269 4.165657 6.481817 7.708505 8.773195 8.720748 0.000000 6.040944 7.293828 5.185823 6.460054 8.259609 9.854791 10.324353 10.693206 2.178014 1.110966 2.819285 2.183143 3.392194 2.836823 2.791997 3.515998 4.682799 7.010708 7.403938 8.658120 8.983895 3.085090 0.000000 5.729667 6.945205 4.732514 6.116997 8.035455 9.625781 10.141842 10.500002 2.202066 1.107579 3.513896 2.182068 3.988255 3.511059 2.840534 2.837725 4.208343 6.728407 7.087486 8.404291 8.764954 2.512590 1.780431 0.000000 5.337076 8.965593 6.284755 7.177624 7.946912 10.719814 10.318800 11.131645 2.191168 3.507973 1.108551 3.986431 2.190725 3.515138 2.764363 4.168829 5.139926 6.947825 8.528154 9.381226 9.099209 2.497544 3.828645 4.361912 0.000000 5.834563 8.537174 6.116843 7.104719 8.223075 10.530729 10.445219 11.088129 2.180554 2.821550 1.110846 3.388359 2.180999 2.831746 2.760342 4.256522 5.229900 7.154497 8.286831 9.260327 9.198136 3.084196 2.641231 3.837127 1.780687 0.000000 8.028735 9.220843 7.164407 8.534484 10.412984 11.975630 12.528807 12.875188 3.525947 2.187922 3.982509 1.107155 3.512077 2.192549 4.762371 5.240146 6.632244 9.122980 9.455012 10.785469 11.160512 3.820653 2.502672 2.510754 5.033449 4.212832 0.000000 7.392781 9.394723 7.009165 8.344357 9.988374 11.968505 12.255227 12.750629 2.852001 2.181601 3.394071 1.110056 2.830164 2.179460 4.288377 4.733067 6.226316 8.722734 9.445294 10.694537 10.888538 2.639497 3.095920 2.495297 4.224691 4.073799 1.778986 0.000000 7.217740 10.391241 7.722880 8.850656 9.951778 12.529094 12.351788 13.079941 2.850975 3.395269 2.181327 2.829903 1.109931 2.179894 4.263428 5.304927 6.644809 8.833465 10.151512 11.185286 11.061134 2.633978 4.075521 4.224187 2.504323 3.094633 3.840849 2.658665 0.000000 7.766314 10.835037 8.282945 9.335963 10.358486 12.884115 12.686381 13.408737 3.526758 3.986424 2.188209 3.511846 1.107216 2.192349 4.728169 6.074425 7.270193 9.298994 10.589640 11.575566 11.438379 3.816364 4.217738 5.035784 2.524847 2.500866 4.357749 3.840654 1.779430 0.000000 8.847107 11.036147 8.680445 9.946351 11.438952 13.519104 13.712135 14.252503 4.014770 3.517940 3.515544 2.191568 2.192095 1.107137 5.496247 6.462268 7.866597 10.231699 11.056171 12.251463 12.379159 4.200430 3.846859 4.350400 4.357809 3.842003 2.537286 2.499942 2.501322 2.537361 0.000000 8.030696 9.914531 7.706929 8.917204 10.441341 12.346943 12.608762 13.092996 3.419757 2.837462 2.833412 2.179641 2.179871 1.109810 4.629721 5.750738 7.005514 9.257675 9.950482 11.125307 11.300742 4.063486 2.665399 3.838247 3.840858 2.658725 2.502395 3.092071 3.092457 2.502387 1.780471 0.000000 3.745007 5.960394 3.540694 4.538449 5.935154 7.996942 8.089960 8.633155 2.187116 2.799280 2.840686 4.233135 4.261413 4.604052 1.108275 2.183610 2.797885 4.771262 5.694149 6.722847 6.787818 3.092073 2.550681 3.145376 3.193119 2.602466 4.895923 4.805359 4.830080 4.938235 5.706620 4.523637 0.000000 2.978761 6.694736 3.971010 4.770956 5.606082 8.341659 7.987682 8.767045 2.177519 3.523744 2.683104 4.740416 4.152257 4.989987 1.109470 2.185575 2.776253 4.539096 6.160875 6.987340 6.726739 2.545543 3.764249 3.872238 2.436728 2.963275 5.649810 4.978408 4.394981 4.794232 6.008891 5.217522 1.778667 0.000000 3.158148 5.900745 3.184844 4.276147 5.659499 7.943594 7.949383 8.555325 2.800788 3.504873 4.180469 4.707567 5.229635 5.636085 2.183697 1.108539 2.139977 4.431747 5.568945 6.609083 6.610566 2.515046 4.130884 3.102864 4.289782 4.741738 5.425751 4.585557 5.140424 6.189846 6.534131 6.114462 3.094662 2.547091 0.000000 3.827210 4.972775 2.546852 3.928347 5.901438 7.490761 7.961844 8.326503 2.874501 2.864638 4.334662 4.290402 5.385669 5.378122 2.201118 1.103817 2.100248 4.586631 4.960854 6.238863 6.583369 3.141437 3.132270 2.234399 4.797894 4.563391 4.729551 4.497465 5.591717 6.363375 6.342503 5.604680 2.530560 3.106427 1.783575 0.000000 7.110289 5.174726 6.783396 5.421765 4.425449 2.083075 2.088307 1.018917 11.399710 11.899117 12.263119 13.440846 13.763884 14.169221 9.880725 9.084211 7.600593 5.335637 4.504212 3.101626 3.106583 11.734210 11.674571 11.498211 12.118687 12.063359 13.864342 13.762938 14.090556 14.396688 15.254428 14.073012 9.622602 9.766692 9.568931 9.329835 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9551563 0.0958455 0.0895783</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= 232 232 232 232 232 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13203 NPrTT= 66918 LenC2= 10381 LenP2D= 32647.</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= 250 RedAO= T EigKep= 1.14D-03 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 230 231 231 231 231 MxSgAt= 37 MxSgA2= 37.</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">-1304.95543680733</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.08518873681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.870248070523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.96177377812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.876585041305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.39337857062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.431604792500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.38500900492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.008369565694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.42808021569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043071210771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.44393414049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015853924797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.44473650549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000802364997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.44486783915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000131333667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.44488148785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013648700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.44525037816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000368890309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.44525261110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002232937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.44525160337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001007728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.44525342670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001823329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.44525349584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.44525350428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.44525350462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.44525350464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.44525350467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-1305.44525350</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.302049999393e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.530938319927e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.187518689466e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209124 IEndB=      209124 NGot=   402653184 MDV=   402523451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402523451 LenY=   402460510</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.22544506e+00 9.00937820e-01 1.27504478e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">16 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008929259 0.045146499 0.005299106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020427775 -0.041582711 0.000125715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014106376 -0.025395747 0.001632089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004303449 0.002327152 -0.000270041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024938879 0.000647573 -0.004665414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021282605 -0.022493948 -0.005998499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026078012 0.019346610 -0.003228125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036592480 -0.010208154 -0.007881017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001841845 -0.005075451 -0.005759999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006051310 0.000776638 0.004012392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001135456 0.001774553 0.000882281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002568022 -0.003531831 -0.000375886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002531255 0.001023161 -0.003736390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005126724 -0.000904902 0.000763101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006474652 0.003372255 -0.004630769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016138726 -0.006810540 0.005902609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039551827 -0.004131188 0.011783787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018764411 0.006698247 -0.003535844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033522269 0.003380682 -0.005900806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020671220 -0.001174820 0.003867649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045050258 0.034738173 0.011662559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002067191 0.006321684 0.005863072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003310700 -0.004738278 -0.005486289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006685444 -0.000920559 0.005840396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003429699 0.006460162 -0.003141555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003072397 -0.005802224 -0.004657819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001941965 -0.006182514 0.004068389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002116114 0.005448496 0.005518624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002355251 0.006056686 0.004767136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004210039 0.002090095 -0.006079241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007708164 -0.001121000 0.000592830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001348763 -0.006024826 -0.005122956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000943496 -0.005532415 -0.002630240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001804187 0.006822692 -0.003404405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002428325 0.004900359 0.003476016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003943104 -0.005057470 0.001254442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003943824 -0.000643139 -0.000806894</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045146499</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012740329</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.47272708394</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.47276646933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039385394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.47290844550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141976164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.47290874653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000301032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.47290772896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001017569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.47291115367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003424706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.47291133178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000178118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.47291134412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.47291134444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.47291134456</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">-1305.47291134452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000034</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">-1305.47291134</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.300272223904e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.445314037215e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.145910684203e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209124 IEndB=      209124 NGot=   402653184 MDV=   402523451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402523451 LenY=   402460510</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                     <array dataType="xsd:string" dictRef="x:label" size="250">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="250">-88.154839 -18.770522 -14.133043 -14.119385 -14.078511 -14.075646 -14.067074 -14.036301 -10.044143 -10.039407 -10.007885 -9.997494 -9.971088 -9.937166 -9.916117 -9.911534 -9.896971 -9.896796 -9.894833 -9.894667 -9.892993 -7.756128 -5.778005 -5.774151 -5.766740 -1.047879 -1.015363 -0.969440 -0.917033 -0.855203 -0.821505 -0.790196 -0.767143 -0.758000 -0.730493 -0.686708 -0.672033 -0.657924 -0.625291 -0.604593 -0.595001 -0.558366 -0.549247 -0.535126 -0.528399 -0.517947 -0.500076 -0.474792 -0.467159 -0.461766 -0.441529 -0.434087 -0.415945 -0.408827 -0.400366 -0.399428 -0.389625 -0.387496 -0.379857 -0.372268 -0.363421 -0.352574 -0.335695 -0.333825 -0.328000 -0.325698 -0.313841 -0.302347 -0.296647 -0.292113 -0.288264 -0.282346 -0.277845 -0.277100 -0.271879 -0.264022 -0.260524 -0.249326 -0.237507 -0.222108 -0.108985 -0.089436 -0.059631 -0.057445 -0.041677 0.003178 0.031848 0.056975 0.064451 0.076303 0.081445 0.089102 0.094893 0.101507 0.105628 0.108025 0.119744 0.121105 0.125587 0.128202 0.131285 0.143203 0.146759 0.150896 0.162562 0.168548 0.170224 0.179099 0.182399 0.185983 0.188614 0.192837 0.195721 0.203209 0.207187 0.211604 0.218748 0.220833 0.225889 0.235625 0.243913 0.249953 0.260053 0.266650 0.276389 0.281798 0.292065 0.296498 0.302878 0.305860 0.309305 0.314390 0.318145 0.323330 0.329261 0.337342 0.344893 0.346796 0.351448 0.363877 0.365139 0.372255 0.380832 0.388569 0.396153 0.404152 0.412331 0.416837 0.435410 0.440047 0.447165 0.451866 0.460893 0.463405 0.469834 0.482126 0.484266 0.500782 0.504242 0.507576 0.515328 0.520830 0.528531 0.539556 0.551184 0.554315 0.565621 0.575300 0.582915 0.589833 0.595690 0.615246 0.620878 0.635013 0.652221 0.679087 0.681872 0.701294 0.705906 0.721567 0.743103 0.760411 0.802405 0.804005 0.805777 0.816103 0.829222 0.839874 0.857126 0.902781 0.905900 0.919186 0.940082 0.952175 0.956517 0.970880 0.989238 1.007889 1.008445 1.020959 1.036342 1.050016 1.057606 1.060465 1.072027 1.107460 1.129756 1.140428 1.152722 1.168719 1.187727 1.199629 1.208602 1.229117 1.268365 1.330692 1.343830 1.390136 1.395584 1.405675 1.428804 1.436350 1.489290 1.508953 1.692529 5.064690 5.075074 5.188586 7.446438 22.323316 22.401202 22.406422 22.487452 22.536041 22.573390 22.600344 22.633526 22.634344 22.660513 22.668114 22.679232 22.687694 31.317301 31.398630 31.466844 31.478807 31.495143 31.512253 41.534858 191.713960</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="250">121.095716 29.116765 22.045349 22.044796 22.046259 22.047361 22.047306 22.045551 15.956507 15.955821 15.953639 15.952595 15.950828 15.956011 15.957462 15.958950 15.957754 15.957787 15.958304 15.958328 15.958489 18.392404 17.454700 17.459491 17.471599 1.938300 2.016725 2.552156 1.972760 2.203145 2.069174 1.990368 1.398214 2.109305 1.462601 1.544699 1.400384 1.758088 1.982988 1.685895 1.728438 1.661366 1.483673 1.689200 1.346613 1.757405 1.082929 1.796469 1.235076 1.768320 1.274183 1.156759 1.117460 1.342721 1.135621 2.224265 1.099035 1.088015 2.283381 1.497985 1.275726 1.382753 1.176152 1.215852 1.368517 2.039246 1.266406 1.122604 1.171644 1.724215 2.051588 1.666546 1.321000 1.497287 2.006306 1.425526 1.363825 2.075396 2.432767 1.999269 2.194794 2.000179 2.081827 2.191722 2.201841 2.781885 1.873910 2.603500 2.352681 1.121541 1.090457 1.272933 1.066329 1.346145 1.226318 1.957218 1.703678 1.715006 1.376581 1.262956 2.014388 1.593000 1.873363 1.378963 1.692120 1.366799 1.683533 1.388819 1.498146 1.487660 1.952782 1.402875 1.482485 1.587910 1.269853 1.482910 1.256304 1.249627 1.462199 1.328247 1.505196 1.666423 1.416708 1.308019 1.621483 1.690963 1.462091 1.635921 1.903836 1.854085 1.700239 1.729675 1.464647 2.034567 1.707131 1.891752 1.746413 2.026858 2.001604 1.987017 1.650452 2.077836 1.816634 2.470988 1.903154 1.651641 2.111164 1.953082 2.277206 2.274171 2.462203 2.082073 2.408312 3.034127 2.397536 2.328450 2.485604 2.478834 3.122922 3.054634 2.305242 2.295642 2.232519 2.081523 2.083318 1.983572 2.134008 2.104006 1.955607 2.349023 2.262929 1.993538 1.992129 2.215007 2.213216 2.021547 2.177453 1.887248 2.239711 2.083701 2.049881 1.896804 2.842537 2.522530 2.615304 2.535120 2.540065 2.911220 2.626774 3.013147 2.924129 2.982778 2.915667 2.984291 2.994765 2.719247 2.970957 2.813638 2.904809 3.060263 2.891650 2.530949 2.847862 2.862646 2.678346 2.635211 2.614206 2.707102 2.748263 2.669540 2.718272 2.744270 3.240405 3.258074 2.920727 3.748372 2.947501 3.695543 3.993452 3.143521 3.968783 3.005930 4.129044 2.964600 5.168359 13.839582 13.884964 13.862963 29.815313 57.411485 57.404711 57.414991 57.417619 57.402664 57.414997 57.412869 57.401180 57.391143 57.378937 57.370730 57.380380 57.388348 80.095030 80.091739 80.047399 80.061892 80.056487 80.063870 105.843099 495.338505</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.300272223904D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6435.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 17:45:59 2017</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">S O N N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">0.387913 -0.166728 0.125186 -0.238733 0.112562 0.052375 0.032676 -0.350126 0.076675 -0.473951 -0.479013 -0.423866 -0.415047 -0.392638 -0.469514 -0.455014 -0.205656 -0.204819 0.213521 -0.179740 -0.128875 0.205849 0.211119 0.209983 0.204973 0.205477 0.206336 0.196792 0.199250 0.205814 0.206305 0.197232 0.244552 0.220823 0.236504 0.265832 0.365972</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="250">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                                dictRef="g:orbitalcoeff"
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               <property>
                  <module cmlx:templateRef="l601.mullik">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">S O N N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">0.288002 -0.169154 0.082383 -0.271183 0.110764 0.023916 0.002531 -0.348513 0.057806 -0.447147 -0.453644 -0.404609 -0.402437 -0.383661 -0.440088 -0.462636 -0.107583 -0.144627 0.229327 -0.118376 -0.106799 0.187888 0.193587 0.205106 0.199296 0.195086 0.202519 0.191411 0.193424 0.201211 0.202616 0.190448 0.227473 0.208530 0.234229 0.263391 0.369513</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.30456718e+00 7.37262356e-01 -1.82307125e-01</array>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        x3="-2.78232203"
                        y3="-2.41490471"
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                        z3="0.76008786"/>
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                        x3="-1.87502424"
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                        z3="0.37445731"/>
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                        z3="-0.52155331"/>
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                        y3="-1.02844169"
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                        y3="0.83733382"
                        z3="-1.20311308"/>
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                        y3="-1.08232048"
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                        y3="0.78909333"
                        z3="-0.91327182"/>
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                        y3="0.95612385"
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                        y3="-0.78878105"
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                        id="a37"
                        x3="-7.19377471"
                        y3="-0.23713732"
                        z3="-0.67650497"/>
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                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a4 a19" order="S"/>
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                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">288.2436999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H16N6OS/c20-12-10-11(16-18-15-10)14-13-19(12)17-9(21-13)7-6-8-4-2-1-3-5-8/h8,18H,1-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,10,11,15,16,9,17,20,21,19,18,5,6,7,3,8,4,2,1/E:(2,3)(4,5)/CRV:9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,17.2,20.1/rA:37SO1N2NN2N2N2NCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;;s6s7;;s9;s9;s10;s11;s12s13;s9;s15;s1s3s16;s1s4s5;s2s4;s6s19;s5s7s20;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
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         </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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000159491</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H16N6OS)]</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>
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                        id="a1"
                        x3="-0.43376"
                        y3="1.88762"
                        z3="-0.0902"/>
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                        id="a2"
                        x3="-2.78232"
                        y3="-2.41491"
                        z3="0.92793"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.57802"
                        y3="-0.66432"
                        z3="0.76009"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.87502"
                        y3="-0.2808"
                        z3="0.37446"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-3.16858"
                        y3="1.59547"
                        z3="-0.52155"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-5.45789"
                        y3="-1.17986"
                        z3="-0.01532"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-5.54897"
                        y3="1.04401"
                        z3="-0.79619"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-6.19244"
                        y3="-0.13988"
                        z3="-0.51507"/>
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                        id="a9"
                        x3="4.16799"
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                        z3="0.01742"/>
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                        id="a10"
                        x3="4.62226"
                        y3="-1.02844"
                        z3="0.48285"/>
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                        id="a11"
                        x3="5.01083"
                        y3="0.83733"
                        z3="-1.20311"/>
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                        id="a12"
                        x3="6.14188"
                        y3="-1.08232"
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                        id="a13"
                        x3="6.52976"
                        y3="0.78909"
                        z3="-0.91327"/>
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                        id="a14"
                        x3="6.96846"
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                        z3="-0.44902"/>
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                        id="a15"
                        x3="2.65741"
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                        z3="-0.32282"/>
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                        id="a16"
                        x3="1.73913"
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                        z3="0.91115"/>
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                        id="a17"
                        x3="0.27954"
                        y3="0.32012"
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                        id="a18"
                        x3="-2.04549"
                        y3="1.04637"
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                        id="a19"
                        x3="-2.96706"
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                        id="a20"
                        x3="-4.20057"
                        y3="-0.62361"
                        z3="0.03865"/>
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                        id="a21"
                        x3="-4.25342"
                        y3="0.73685"
                        z3="-0.43879"/>
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                        id="a22"
                        x3="4.36427"
                        y3="1.0957"
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                        id="a23"
                        x3="4.37517"
                        y3="-1.76162"
                        z3="-0.31443"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.06383"
                        y3="-1.34011"
                        z3="1.38714"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.71306"
                        y3="1.86237"
                        z3="-1.50231"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.7824"
                        y3="0.1742"
                        z3="-2.06454"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.4324"
                        y3="-2.10935"
                        z3="1.06769"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.37182"
                        y3="-0.42541"
                        z3="1.63817"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.77489"
                        y3="1.52682"
                        z3="-0.12105"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.09628"
                        y3="1.08984"
                        z3="-1.81578"/>
                  <atom elementType="H"
                        id="a31"
                        x3="8.04846"
                        y3="-0.62435"
                        z3="-0.20546"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.82297"
                        y3="-1.33943"
                        z3="-1.28106"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.41944"
                        y3="-0.32116"
                        z3="-1.09301"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.42943"
                        y3="1.42817"
                        z3="-0.77146"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.99968"
                        y3="0.95612"
                        z3="1.69434"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.89906"
                        y3="-0.78878"
                        z3="1.33892"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.19378"
                        y3="-0.23714"
                        z3="-0.67651"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
               </bondArray>
               <formula concise="C 13 H 16 N 6 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">288.2436999999998</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/C13H16N6OS/c20-12-10-11(16-18-15-10)14-13-19(12)17-9(21-13)7-6-8-4-2-1-3-5-8/h8,18H,1-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,10,11,15,16,9,17,20,21,19,18,5,6,7,3,8,4,2,1/E:(2,3)(4,5)/CRV:9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,17.2,20.1/rA:37SO1N2NN2N2N2NCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;;s6s7;;s9;s9;s10;s11;s12s13;s9;s15;s1s3s16;s1s4s5;s2s4;s6s19;s5s7s20;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3023.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=000159491-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=3GB</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">000159491</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">32 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">31.9720718 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 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="37">0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000224 0.000062 0.114497 0.026642</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">-1.419756e-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">1693.6582484916</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">580</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.433756"
                                 y3="1.887623"
                                 z3="-0.0902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.782322"
                                 y3="-2.414905"
                                 z3="0.927928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.578023"
                                 y3="-0.664321"
                                 z3="0.760088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.875024"
                                 y3="-0.280804"
                                 z3="0.374457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.168584"
                                 y3="1.595466"
                                 z3="-0.521553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.457886"
                                 y3="-1.179859"
                                 z3="-0.015318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.548974"
                                 y3="1.044008"
                                 z3="-0.79619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-6.192439"
                                 y3="-0.139877"
                                 z3="-0.515073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.167994"
                                 y3="0.380973"
                                 z3="0.017424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.622262"
                                 y3="-1.028442"
                                 z3="0.482845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.010826"
                                 y3="0.837334"
                                 z3="-1.203113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.141883"
                                 y3="-1.08232"
                                 z3="0.77341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.529756"
                                 y3="0.789093"
                                 z3="-0.913272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.968457"
                                 y3="-0.619554"
                                 z3="-0.449018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.657414"
                                 y3="0.439404"
                                 z3="-0.322818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.73913"
                                 y3="0.216132"
                                 z3="0.911152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.279544"
                                 y3="0.320124"
                                 z3="0.591558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.045493"
                                 y3="1.046372"
                                 z3="-0.113639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.967061"
                                 y3="-1.259881"
                                 z3="0.496873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.200569"
                                 y3="-0.623606"
                                 z3="0.038652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.253419"
                                 y3="0.736852"
                                 z3="-0.438785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.364265"
                                 y3="1.095701"
                                 z3="0.848925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.37517"
                                 y3="-1.761617"
                                 z3="-0.314429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.063831"
                                 y3="-1.34011"
                                 z3="1.387139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.713059"
                                 y3="1.862373"
                                 z3="-1.502305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.782401"
                                 y3="0.174198"
                                 z3="-2.064537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.432398"
                                 y3="-2.109351"
                                 z3="1.067694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.371817"
                                 y3="-0.425405"
                                 z3="1.638174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.774894"
                                 y3="1.526816"
                                 z3="-0.121048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.096285"
                                 y3="1.089835"
                                 z3="-1.815783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="8.048462"
                                 y3="-0.62435"
                                 z3="-0.205463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.82297"
                                 y3="-1.339426"
                                 z3="-1.281061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.419442"
                                 y3="-0.321158"
                                 z3="-1.093005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.429426"
                                 y3="1.428174"
                                 z3="-0.77146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.999683"
                                 y3="0.956124"
                                 z3="1.694339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.899056"
                                 y3="-0.788781"
                                 z3="1.33892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.193775"
                                 y3="-0.237137"
                                 z3="-0.676505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 16 N 6 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.2436999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16N6OS/c20-12-10-11(16-18-15-10)14-13-19(12)17-9(21-13)7-6-8-4-2-1-3-5-8/h8,18H,1-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,10,11,15,16,9,17,20,21,19,18,5,6,7,3,8,4,2,1/E:(2,3)(4,5)/CRV:9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,17.2,20.1/rA:37SO1N2NN2N2N2NCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;;s6s7;;s9;s9;s10;s11;s12s13;s9;s15;s1s3s16;s1s4s5;s2s4;s6s19;s5s7s20;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 5.006405 0.000000 2.693737 2.819867 0.000000 2.644851 2.384095 1.406417 0.000000 2.784009 4.281737 3.668821 2.448779 0.000000 5.887014 3.094139 4.967907 3.714448 3.633126 0.000000 5.232166 4.753002 5.481856 4.077187 2.458818 2.358737 0.000000 6.119943 4.345906 5.781241 4.410351 3.486425 1.367803 1.376466 0.000000 4.843313 7.546711 4.916184 6.089621 7.455928 9.751658 9.773487 10.387175 0.000000 5.864736 7.546406 5.220384 6.541058 8.281968 10.093586 10.458729 10.896933 1.552233 0.000000 5.655542 8.709280 6.111003 7.152195 8.242696 10.727248 10.569658 11.266831 1.551883 2.544515 0.000000 7.266733 9.024472 6.732907 8.066746 9.774061 11.626962 11.985869 12.437198 2.570793 1.548089 2.978423 0.000000 7.097515 10.018504 7.445339 8.569904 9.739686 12.181406 12.081987 12.762280 2.571124 2.981796 1.547089 2.549025 0.000000 7.823519 10.009843 7.642860 8.888195 10.376472 12.446527 12.632262 13.169800 3.010185 2.557379 2.554115 1.546515 1.546699 0.000000 3.421517 6.269145 3.585937 4.641970 5.942914 8.280982 8.242235 8.870875 1.549526 2.581529 2.543976 3.957131 3.932677 4.440992 0.000000 2.918565 5.231268 2.483388 3.687424 5.295362 7.389464 7.531059 8.066638 2.593319 3.169363 3.944617 4.592296 5.158188 5.467568 1.554277 0.000000 1.852200 4.119290 1.316418 2.247312 3.841237 5.961237 6.035021 6.582006 3.931078 4.548588 5.086588 6.030501 6.445898 6.834278 2.550407 1.497780 0.000000 1.818227 3.688932 2.417300 1.424322 1.315002 4.075561 3.569350 4.331916 6.250388 7.008538 7.142989 8.505957 8.616293 9.172736 4.746525 4.007851 2.535850 0.000000 4.082777 1.246602 2.476182 1.471775 3.038225 2.544200 3.694075 3.561110 7.336981 7.592864 8.422289 9.114870 9.817145 10.000962 5.932468 4.949593 3.611900 2.557502 0.000000 4.528990 2.451732 3.693909 2.374539 2.510598 1.375927 2.301324 2.123241 8.428670 8.843277 9.408832 10.378661 10.864702 11.179668 6.949286 6.061884 4.611696 2.730636 1.461627 0.000000 4.004449 3.737058 4.112070 2.711780 1.385978 2.303008 1.378603 2.129383 8.441266 9.096339 9.296264 10.622669 10.793736 11.303559 6.918203 6.164748 4.667229 2.253100 2.552864 1.442770 0.000000 4.952787 7.962682 5.247073 6.406919 7.672795 10.119276 10.048949 10.715929 1.113891 2.170843 2.166946 2.812366 2.808683 3.377658 2.171877 2.769268 4.165658 6.481818 7.708505 8.773194 8.720748 0.000000 6.040944 7.293828 5.185824 6.460054 8.259608 9.854791 10.324353 10.693206 2.178013 1.110966 2.819284 2.183143 3.392193 2.836822 2.791997 3.515999 4.682799 7.010708 7.403939 8.658120 8.983894 3.085090 0.000000 5.729667 6.945205 4.732514 6.116997 8.035455 9.625781 10.141842 10.500002 2.202066 1.107578 3.513896 2.182068 3.988256 3.511058 2.840534 2.837726 4.208343 6.728408 7.087486 8.404291 8.764954 2.512590 1.780431 0.000000 5.337076 8.965594 6.284756 7.177624 7.946912 10.719815 10.318800 11.131645 2.191168 3.507973 1.108551 3.986431 2.190725 3.515138 2.764364 4.168829 5.139927 6.947825 8.528155 9.381226 9.099209 2.497544 3.828645 4.361913 0.000000 5.834563 8.537174 6.116843 7.104719 8.223075 10.530729 10.445218 11.088129 2.180553 2.821550 1.110846 3.388358 2.180999 2.831746 2.760342 4.256522 5.229900 7.154497 8.286831 9.260326 9.198135 3.084196 2.641230 3.837126 1.780687 0.000000 8.028735 9.220844 7.164408 8.534484 10.412984 11.975630 12.528807 12.875189 3.525948 2.187923 3.982510 1.107156 3.512077 2.192549 4.762371 5.240147 6.632244 9.122980 9.455013 10.785470 11.160512 3.820653 2.502673 2.510754 5.033449 4.212832 0.000000 7.392780 9.394723 7.009165 8.344356 9.988373 11.968505 12.255226 12.750629 2.852001 2.181601 3.394071 1.110056 2.830164 2.179459 4.288377 4.733067 6.226316 8.722734 9.445293 10.694536 10.888537 2.639497 3.095920 2.495296 4.224691 4.073799 1.778986 0.000000 7.217740 10.391241 7.722880 8.850655 9.951777 12.529093 12.351787 13.079941 2.850975 3.395269 2.181327 2.829903 1.109931 2.179893 4.263428 5.304927 6.644809 8.833465 10.151512 11.185285 11.061134 2.633978 4.075520 4.224187 2.504323 3.094633 3.840849 2.658665 0.000000 7.766313 10.835037 8.282945 9.335962 10.358486 12.884114 12.686380 13.408737 3.526758 3.986424 2.188209 3.511846 1.107216 2.192350 4.728169 6.074425 7.270193 9.298994 10.589640 11.575566 11.438378 3.816364 4.217737 5.035784 2.524846 2.500866 4.357749 3.840654 1.779430 0.000000 8.847108 11.036147 8.680445 9.946351 11.438952 13.519104 13.712135 14.252503 4.014771 3.517940 3.515545 2.191568 2.192095 1.107137 5.496248 6.462268 7.866598 10.231699 11.056171 12.251463 12.379159 4.200431 3.846859 4.350400 4.357809 3.842003 2.537286 2.499943 2.501323 2.537361 0.000000 8.030695 9.914531 7.706929 8.917204 10.441341 12.346943 12.608761 13.092995 3.419756 2.837462 2.833412 2.179641 2.179871 1.109810 4.629722 5.750738 7.005514 9.257675 9.950482 11.125307 11.300741 4.063485 2.665398 3.838247 3.840858 2.658724 2.502395 3.092072 3.092456 2.502386 1.780471 0.000000 3.745006 5.960394 3.540694 4.538448 5.935153 7.996941 8.089959 8.633155 2.187116 2.799280 2.840686 4.233136 4.261413 4.604052 1.108275 2.183609 2.797885 4.771262 5.694149 6.722847 6.787817 3.092073 2.550681 3.145376 3.193120 2.602466 4.895924 4.805359 4.830080 4.938235 5.706621 4.523637 0.000000 2.978761 6.694736 3.971010 4.770956 5.606082 8.341659 7.987682 8.767045 2.177518 3.523744 2.683103 4.740416 4.152257 4.989986 1.109470 2.185575 2.776254 4.539097 6.160875 6.987340 6.726739 2.545543 3.764248 3.872238 2.436728 2.963274 5.649810 4.978407 4.394981 4.794232 6.008891 5.217522 1.778666 0.000000 3.158147 5.900745 3.184845 4.276147 5.659498 7.943594 7.949382 8.555325 2.800788 3.504874 4.180469 4.707567 5.229636 5.636085 2.183697 1.108539 2.139977 4.431747 5.568945 6.609082 6.610566 2.515046 4.130884 3.102865 4.289782 4.741738 5.425752 4.585557 5.140424 6.189845 6.534131 6.114463 3.094662 2.547091 0.000000 3.827210 4.972775 2.546852 3.928347 5.901438 7.490761 7.961844 8.326503 2.874501 2.864638 4.334662 4.290402 5.385670 5.378121 2.201118 1.103817 2.100247 4.586631 4.960854 6.238862 6.583368 3.141436 3.132270 2.234399 4.797894 4.563390 4.729552 4.497464 5.591716 6.363375 6.342503 5.604680 2.530560 3.106426 1.783576 0.000000 7.110289 5.174727 6.783396 5.421765 4.425450 2.083076 2.088307 1.018918 11.399710 11.899117 12.263119 13.440847 13.763884 14.169220 9.880725 9.084212 7.600593 5.335637 4.504213 3.101627 3.106583 11.734210 11.674572 11.498212 12.118687 12.063359 13.864343 13.762938 14.090556 14.396688 15.254429 14.073012 9.622602 9.766692 9.568931 9.329835 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H16N6OS</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.584441"
                                 y3="-1.707573"
                                 z3="-0.584558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.940353"
                                 y3="2.663271"
                                 z3="0.055362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.73417"
                                 y3="0.978063"
                                 z3="-0.439089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.029194"
                                 y3="0.476931"
                                 z3="-0.215955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.317523"
                                 y3="-1.600109"
                                 z3="-0.065498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-5.610888"
                                 y3="1.162349"
                                 z3="0.4903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-5.697037"
                                 y3="-1.193141"
                                 z3="0.401491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-6.342527"
                                 y3="0.009903"
                                 z3="0.57666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.015786"
                                 y3="-0.256116"
                                 z3="-0.149976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.46705"
                                 y3="1.226799"
                                 z3="-0.067814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.864325"
                                 y3="-1.126416"
                                 z3="0.814856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.985332"
                                 y3="1.386897"
                                 z3="-0.324269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.381922"
                                 y3="-0.97183"
                                 z3="0.55701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.817626"
                                 y3="0.509908"
                                 z3="0.640036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.506769"
                                 y3="-0.438647"
                                 z3="0.15099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.582873"
                                 y3="0.219564"
                                 z3="-0.911533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.124788"
                                 y3="0.002333"
                                 z3="-0.646684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.196616"
                                 y3="-0.937155"
                                 z3="-0.247962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.122412"
                                 y3="1.430229"
                                 z3="0.033482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.353454"
                                 y3="0.667472"
                                 z3="0.231201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.403283"
                                 y3="-0.773404"
                                 z3="0.176615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.208841"
                                 y3="-0.615647"
                                 z3="-1.186421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.22301"
                                 y3="1.615931"
                                 z3="0.943752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.904408"
                                 y3="1.847146"
                                 z3="-0.792613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.568568"
                                 y3="-2.190424"
                                 z3="0.718415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.639282"
                                 y3="-0.825928"
                                 z3="1.860342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.273857"
                                 y3="2.450942"
                                 z3="-0.222503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.211864"
                                 y3="1.093425"
                                 z3="-1.370587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.624034"
                                 y3="-1.367049"
                                 z3="-0.451519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.952647"
                                 y3="-1.581339"
                                 z3="1.284126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.896536"
                                 y3="0.606116"
                                 z3="0.41102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.675352"
                                 y3="0.874139"
                                 z3="1.678675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.27171"
                                 y3="-0.014083"
                                 z3="1.147366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.281428"
                                 y3="-1.523568"
                                 z3="0.206614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.840441"
                                 y3="-0.181046"
                                 z3="-1.912547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.740234"
                                 y3="1.311694"
                                 z3="-0.941553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.343202"
                                 y3="0.038934"
                                 z3="0.7664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a37" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 16 N 6 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">288.2436999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16N6OS/c20-12-10-11(16-18-15-10)14-13-19(12)17-9(21-13)7-6-8-4-2-1-3-5-8/h8,18H,1-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,10,11,15,16,9,17,20,21,19,18,5,6,7,3,8,4,2,1/E:(2,3)(4,5)/CRV:9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,17.2,20.1/rA:37SO1N2NN2N2N2NCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;;s6s7;;s9;s9;s10;s11;s12s13;s9;s15;s1s3s16;s1s4s5;s2s4;s6s19;s5s7s20;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9551563 0.0958455 0.0895784</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13203 NPrTT= 66918 LenC2= 10381 LenP2D= 32647.</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= 250 RedAO= T EigKep= 1.14D-03 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 230 230 231 231 231 MxSgAt= 37 MxSgA2= 37.</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">-1305.00887836254</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.11825892083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.890619441710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1304.97853963497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.860280714142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.41796986020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.439430225230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.40692666570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011043194500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.45144153516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044514869461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.47126946863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019827933465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.47238193192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001112463289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.47254656375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164631830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.47256331555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016751804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.47286955580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000306240251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.47286997455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000418744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.47286874412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001230422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.47287216725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003423127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.47287234909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000181842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.47287235846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.47287235922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1305.47287235931</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">-1305.47287235932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-1305.47287236</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.300272485817e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.445314262322e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.145910655654e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209536 IEndB=      209536 NGot=   402653184 MDV=   402523039</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402523039 LenY=   402460098</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 402652560 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 670000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 5.47D+02 1.46D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 3.76D+02 3.86D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 1.81D+00 1.42D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 2.52D-03 6.13D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 7.48D-07 1.13D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 8.98D-11 8.38D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.76D-14 2.19D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 537 with 114 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 207.76 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">316.002 -2.854 190.378 -19.669 0.839 116.893</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">503.194 2.379 471.512 -53.941 11.762 204.061</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">PT3688.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 18:02:25 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-88.15483 -18.77053 -14.13304 -14.11939 -14.07852 -14.07564 -14.06707 -14.03630 -10.04414 -10.03941 -10.00789 -9.99749 -9.97108 -9.93717 -9.91611 -9.91153 -9.89697 -9.89679 -9.89483 -9.89466 -9.89299 -7.75612 -5.77800 -5.77414 -5.76674 -1.04788 -1.01537 -0.96944 -0.91704 -0.85520 -0.82151 -0.79020 -0.76714 -0.75800 -0.73050 -0.68671 -0.67203 -0.65793 -0.62529 -0.60460 -0.59500 -0.55837 -0.54924 -0.53513 -0.52840 -0.51795 -0.50007 -0.47479 -0.46716 -0.46177 -0.44153 -0.43409 -0.41595 -0.40883 -0.40036 -0.39943 -0.38962 -0.38749 -0.37986 -0.37227 -0.36342 -0.35257 -0.33569 -0.33382 -0.32800 -0.32570 -0.31384 -0.30235 -0.29665 -0.29211 -0.28827 -0.28235 -0.27785 -0.27710 -0.27188 -0.26402 -0.26052 -0.24933 -0.23751 -0.22211</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="170">-0.10899 -0.08944 -0.05963 -0.05745 -0.04168 0.00317 0.03185 0.05697 0.06445 0.07631 0.08145 0.08911 0.09489 0.10151 0.10563 0.10802 0.11975 0.12111 0.12559 0.12820 0.13129 0.14320 0.14678 0.15090 0.16257 0.16855 0.17023 0.17910 0.18241 0.18598 0.18861 0.19284 0.19573 0.20321 0.20718 0.21159 0.21877 0.22083 0.22589 0.23563 0.24393 0.24995 0.26005 0.26665 0.27637 0.28178 0.29208 0.29652 0.30291 0.30588 0.30932 0.31440 0.31812 0.32333 0.32927 0.33733 0.34490 0.34679 0.35144 0.36388 0.36515 0.37226 0.38084 0.38858 0.39616 0.40414 0.41232 0.41685 0.43541 0.44005 0.44715 0.45187 0.46090 0.46341 0.46984 0.48213 0.48428 0.50079 0.50424 0.50758 0.51533 0.52083 0.52854 0.53956 0.55119 0.55435 0.56562 0.57531 0.58291 0.58984 0.59571 0.61526 0.62091 0.63501 0.65222 0.67908 0.68186 0.70132 0.70590 0.72159 0.74310 0.76043 0.80241 0.80400 0.80578 0.81613 0.82923 0.83988 0.85714 0.90277 0.90589 0.91918 0.94010 0.95220 0.95653 0.97089 0.98926 1.00788 1.00843 1.02097 1.03636 1.05002 1.05760 1.06048 1.07207 1.10747 1.12976 1.14043 1.15272 1.16873 1.18773 1.19964 1.20865 1.22914 1.26836 1.33068 1.34385 1.39013 1.39556 1.40568 1.42878 1.43635 1.48928 1.50896 1.69254 5.06470 5.07508 5.18862 7.44646 22.32331 22.40120 22.40642 22.48746 22.53604 22.57339 22.60035 22.63353 22.63435 22.66052 22.66812 22.67924 22.68770 31.31730 31.39862 31.46685 31.47881 31.49514 31.51225 41.53485 191.71397</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">S O N N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">0.287865 -0.169106 0.082408 -0.271263 0.110791 0.023905 0.002518 -0.348478 0.057941 -0.447454 -0.453124 -0.404187 -0.402727 -0.383676 -0.440081 -0.462663 -0.107421 -0.144633 0.229228 -0.118357 -0.106779 0.187805 0.193604 0.205115 0.199201 0.194949 0.202455 0.191293 0.193455 0.201227 0.202624 0.190437 0.227463 0.208522 0.234242 0.263392 0.369509</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">S O N N N N N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.287865 -0.169106 0.082408 -0.271263 0.110791 0.023905 0.002518 0.021031 0.245746 -0.048734 -0.058974 -0.010438 -0.008046 0.009385 -0.004095 0.034971 -0.107421 -0.144633 0.229228 -0.118357 -0.106779</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">1.30580230e+00 -7.49729532e-01 -1.05758860e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.16002500e+02 -2.85394410e+00 1.90377850e+02 -1.96688910e+01 8.39239030e-01 1.16892746e+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">-34.7500 -8.0708 -3.3324 0.0005 0.0006 0.0011 7.4931 14.1423 31.1567</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">-30.7663 13.4048 31.0116 63.9660 84.5607 119.4046 121.3179 157.7459 170.4349 189.5447 211.8173 216.5158 295.4801 311.6064 319.3903 345.2924 359.9360 363.0162 392.3969 411.0277 432.4878 435.7447 463.2588 529.1337 539.3491 560.3601 574.8275 613.2021 623.1989 634.3595 673.4827 715.3916 720.9921 742.0469 763.7560 778.8403 780.8062 786.7053 831.4460 839.6143 866.7466 888.0081 909.2697 921.5438 945.2759 955.7158 982.6318 1018.7423 1050.5668 1052.6956 1064.2778 1078.2394 1089.7612 1091.1348 1109.7113 1111.7792 1125.1439 1141.8274 1167.5178 1188.6551 1190.9315 1215.0628 1242.7416 1255.7760 1261.3444 1268.4546 1282.6672 1297.5439 1303.4045 1314.8118 1331.5667 1335.2545 1338.1389 1340.1040 1348.1650 1361.8551 1401.6522 1430.7216 1445.5354 1456.2994 1460.4496 1461.9552 1465.8248 1468.9506 1476.0413 1481.1010 1549.3932 1552.8945 1682.7086 2930.5001 2953.8233 2958.3912 2965.2561 2965.6486 2967.4663 2967.8228 2985.1937 3015.0467 3020.5125 3028.9085 3029.4073 3030.1719 3042.3894 3077.1771 3615.9916</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">3.4245 5.3174 6.8470 3.4438 4.6561 6.9723 6.1890 8.6424 2.7554 3.3712 1.8311 5.5235 4.8697 3.3900 2.8354 5.1454 9.8258 9.8556 3.3330 4.9904 2.6448 2.8368 3.8395 2.1879 10.8530 7.4637 6.0242 12.0593 5.1427 10.7302 11.1030 1.1644 9.0495 4.8295 1.9758 1.4645 11.2295 1.9093 8.0677 1.9938 1.9244 1.5439 1.9576 12.0055 6.7279 2.1960 1.8775 3.4959 1.8951 1.2012 2.5511 2.9993 2.1897 2.8254 4.4364 2.6069 5.2212 2.7870 2.3652 2.3771 2.1060 3.6935 1.2739 1.2820 1.3015 1.2084 1.1848 8.3349 1.3861 1.2418 1.4214 1.4132 1.5169 1.5476 1.4223 1.4915 1.8045 4.6862 1.0821 1.0914 1.0882 1.0892 1.0893 1.0845 1.0954 5.5525 12.1785 10.2804 12.7337 1.0814 1.0611 1.0619 1.0629 1.0645 1.0608 1.0622 1.0652 1.0984 1.0988 1.0988 1.0947 1.1017 1.1035 1.0965 1.0838</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0019 0.0006 0.0039 0.0083 0.0196 0.0586 0.0537 0.1267 0.0472 0.0714 0.0484 0.1526 0.2505 0.1939 0.1704 0.3614 0.7500 0.7652 0.3024 0.4967 0.2915 0.3174 0.4855 0.3609 1.8601 1.3808 1.1728 2.6716 1.1768 2.5441 2.9672 0.3511 2.7716 1.5668 0.6790 0.5234 4.0337 0.6962 3.2860 0.8281 0.8518 0.7173 0.9536 6.0071 3.5420 1.1818 1.0681 2.1377 1.2323 0.7843 1.7025 2.0544 1.5321 1.9819 3.2189 1.8985 3.8944 2.1409 1.8996 1.9788 1.7598 3.2128 1.1591 1.1911 1.2200 1.1455 1.1484 8.2679 1.3874 1.2649 1.4848 1.4845 1.6004 1.6375 1.5231 1.6298 2.0887 5.6517 1.3322 1.3638 1.3675 1.3716 1.3789 1.3787 1.4061 7.1764 17.2254 14.6064 21.2434 5.4718 5.4549 5.4758 5.5061 5.5161 5.5035 5.5121 5.5929 5.8833 5.9064 5.9395 5.9193 5.9599 6.0181 6.1176 8.3493</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">0.0243 0.0793 0.4632 0.4828 1.9330 0.9987 0.2824 1.1615 0.1540 1.7297 0.0753 0.4696 1.6294 1.6253 1.4017 1.4156 0.4396 4.4376 5.3128 3.3831 0.4024 2.9333 2.3567 0.2476 5.4878 10.2617 23.7483 0.4189 4.3874 0.9258 5.1278 119.6417 0.7174 16.1255 12.0749 1.5507 1.3471 1.0093 23.9028 8.1621 1.9464 15.3120 0.7414 9.5374 12.0537 8.1354 13.7714 3.8395 0.5353 2.0267 14.3170 50.5555 15.6006 39.7531 10.1557 0.7215 3.2000 29.1797 30.7459 21.3871 13.8109 31.7602 1.8180 1.5278 10.6559 5.1789 0.6716 12.2990 7.2149 1.1450 1.8094 0.2839 5.4225 0.6646 1.8476 2.4910 6.9846 1.1901 4.5568 1.0330 2.6625 10.6517 8.4144 29.9634 4.2490 17.4803 721.0589 30.7437 315.5417 11.4148 21.5799 39.8530 35.5710 43.7907 34.0783 23.7885 14.6758 51.9375 43.7264 75.8809 27.0489 22.6052 134.2660 11.2808 191.7815</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">16 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="11655">-0.02 -0.05 0.03 0.04 0.00 -0.07 0.02 -0.04 -0.05 0.01 -0.02 -0.02 -0.01 0.00 0.05 0.03 0.05 -0.01 0.00 0.05 0.06 0.01 0.06 0.03 0.01 -0.01 -0.06 -0.07 0.01 0.10 0.05 -0.07 -0.14 -0.07 0.13 0.17 0.04 0.06 -0.08 -0.06 0.08 0.11 0.02 -0.11 -0.10 0.00 -0.08 -0.05 0.00 -0.06 -0.03 -0.01 -0.02 0.02 0.03 0.00 -0.04 0.02 0.03 -0.01 0.00 0.03 0.04 0.05 0.11 -0.10 -0.13 -0.11 0.13 -0.09 0.05 0.15 0.12 -0.08 -0.28 -0.01 -0.22 -0.11 -0.15 0.14 0.30 -0.01 0.26 0.15 0.10 0.20 -0.12 0.06 0.01 -0.13 -0.05 0.18 0.17 -0.13 -0.05 0.14 -0.01 -0.20 -0.07 0.07 -0.13 -0.18 -0.03 -0.05 -0.07 0.01 -0.08 -0.03 0.01 0.08 0.03 0.05 0.06 0.16 -0.11 0.02 -0.10 -0.04 0.06 0.04 -0.03 0.03 0.02 0.03 0.00 0.07 -0.08 -0.05 -0.13 0.00 -0.05 -0.03 -0.04 -0.07 -0.11 0.01 0.03 -0.01 0.05 0.01 0.11 0.04 -0.09 -0.14 0.04 -0.01 0.04 0.03 -0.10 -0.21 0.07 -0.12 -0.09 0.02 0.03 0.03 -0.01 0.11 0.11 0.00 0.08 0.11 0.02 0.03 0.08 -0.07 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                        x3="-6.192439"
                        y3="-0.139877"
                        z3="-0.515073"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.167994"
                        y3="0.380973"
                        z3="0.017424"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.622262"
                        y3="-1.028442"
                        z3="0.482845"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.010826"
                        y3="0.837334"
                        z3="-1.203113"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.141883"
                        y3="-1.08232"
                        z3="0.77341"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.529756"
                        y3="0.789093"
                        z3="-0.913272"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.968457"
                        y3="-0.619554"
                        z3="-0.449018"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.657414"
                        y3="0.439404"
                        z3="-0.322818"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.73913"
                        y3="0.216132"
                        z3="0.911152"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.279544"
                        y3="0.320124"
                        z3="0.591558"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.045493"
                        y3="1.046372"
                        z3="-0.113639"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.967061"
                        y3="-1.259881"
                        z3="0.496873"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.200569"
                        y3="-0.623606"
                        z3="0.038652"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.253419"
                        y3="0.736852"
                        z3="-0.438785"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.364265"
                        y3="1.095701"
                        z3="0.848925"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.37517"
                        y3="-1.761617"
                        z3="-0.314429"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.063831"
                        y3="-1.34011"
                        z3="1.387139"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.713059"
                        y3="1.862373"
                        z3="-1.502305"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.782401"
                        y3="0.174198"
                        z3="-2.064537"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.432398"
                        y3="-2.109351"
                        z3="1.067694"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.371817"
                        y3="-0.425405"
                        z3="1.638174"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.774894"
                        y3="1.526816"
                        z3="-0.121048"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.096285"
                        y3="1.089835"
                        z3="-1.815783"/>
                  <atom elementType="H"
                        id="a31"
                        x3="8.048462"
                        y3="-0.62435"
                        z3="-0.205463"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.82297"
                        y3="-1.339426"
                        z3="-1.281061"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.419442"
                        y3="-0.321158"
                        z3="-1.093005"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.429426"
                        y3="1.428174"
                        z3="-0.77146"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.999683"
                        y3="0.956124"
                        z3="1.694339"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.899056"
                        y3="-0.788781"
                        z3="1.33892"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.193775"
                        y3="-0.237137"
                        z3="-0.676505"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a37" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">288.2436999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H16N6OS/c20-12-10-11(16-18-15-10)14-13-19(12)17-9(21-13)7-6-8-4-2-1-3-5-8/h8,18H,1-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,10,11,15,16,9,17,20,21,19,18,5,6,7,3,8,4,2,1/E:(2,3)(4,5)/CRV:9.3,10.3,11.3,12.3,13.3,14.2,15.2,16.2,17.2,20.1/rA:37SO1N2NN2N2N2NCCCCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;;;;s6s7;;s9;s9;s10;s11;s12s13;s9;s15;s1s3s16;s1s4s5;s2s4;s6s19;s5s7s20;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
