<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000134030</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Jul-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="-2.4819"
                        y3="0.7182"
                        z3="1.0727"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.6327"
                        y3="1.1867"
                        z3="-0.1501"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.0370"
                        y3="-0.9949"
                        z3="-0.2823"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.8210"
                        y3="0.5790"
                        z3="-0.6866"/>
                  <atom elementType="C" id="a5" x3="1.4369" y3="0.5753" z3="0.1276"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.7154"
                        y3="-0.7858"
                        z3="0.0386"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.8395"
                        y3="0.1444"
                        z3="0.6680"/>
                  <atom elementType="C" id="a8" x3="0.1743" y3="1.0806" z3="0.4393"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.4585"
                        y3="0.0184"
                        z3="-0.2867"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.9285"
                        y3="0.3938"
                        z3="-0.1368"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.6849"
                        y3="-1.7123"
                        z3="0.2713"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.5907"
                        y3="-1.2276"
                        z3="0.5859"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.5568"
                        y3="0.2077"
                        z3="-0.3877"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.7599"
                        y3="-0.1834"
                        z3="-1.2731"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.0002"
                        y3="2.1500"
                        z3="0.4982"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.3574"
                        y3="-1.0717"
                        z3="-0.2886"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.0658"
                        y3="0.3975"
                        z3="-1.2365"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.3239"
                        y3="0.0180"
                        z3="0.8146"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.0460"
                        y3="1.4844"
                        z3="-0.1342"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.8011"
                        y3="2.1834"
                        z3="-0.1747"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.8687"
                        y3="-2.7803"
                        z3="0.2121"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.3802"
                        y3="-1.9520"
                        z3="0.7748"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.6976"
                        y3="-1.2762"
                        z3="-1.2892"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.8116"
                        y3="0.0950"
                        z3="-1.1523"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.4175"
                        y3="0.1952"
                        z3="-2.2415"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.5457"
                        y3="-0.1070"
                        z3="-0.8719"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.1090"
                        y3="1.5512"
                        z3="-0.7400"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <formula concise="C 10 H 13 N 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.19209999999993</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/C10H13N3S/c1-2-5-14-7-3-4-8-9(6-7)13-10(11)12-8/h3-4,6,13H,2,5,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,12,11,9,8,7,6,5,13,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:27SNN2NC3C3C3C3CCC3C3C3CHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1;s5s7;s1;s9;s6;s7s11;s2s3s4;s10;s8;s9;s9;s10;s10;s2;s11;s12;s14;s14;s14;s4;s4;/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-1511.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=000134030.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000134030</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">32 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 2 3 3 4 4 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">7 9 5 13 20 6 13 13 26 27 6 8 11 8 12 15 10 16 17 14 18 19 12 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.7862 1.8142 1.3714 1.3671 1.0111 1.376 1.3144 1.3511 1.0149 1.0154 1.3921 1.3952 1.4052 1.3988 1.3968 1.0851 1.5246 1.0948 1.0955 1.5217 1.0967 1.0969 1.4004 1.0853 1.088 1.0947 1.0946 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">7 5 5 13 6 13 13 26 2 2 6 3 3 5 1 1 8 5 5 7 1 1 1 10 10 16 9 9 9 14 14 18 6 6 12 7 7 11 2 2 3 10 10 10 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">9 13 20 20 13 26 27 27 6 8 8 5 11 11 8 12 12 7 15 15 10 16 17 16 17 17 14 18 19 18 19 19 12 21 21 11 22 22 3 4 4 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">101.612 107.7784 126.1279 126.0937 105.0408 121.5172 122.6954 115.7874 104.3882 132.2856 123.3262 110.832 130.0014 119.1667 119.2399 119.5142 121.2459 116.7446 120.9477 122.3076 110.5106 109.6132 108.857 109.5357 110.2235 108.0576 111.0995 110.3991 110.3855 108.7138 108.6855 107.4587 118.4902 121.0379 120.4718 121.0264 120.9662 118.0044 111.9607 118.3043 129.735 111.0109 110.2467 111.0082 108.0713 108.3269 108.0702</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">9 9 7 7 7 13 13 20 20 5 5 20 20 13 13 6 6 26 26 27 27 2 2 8 8 2 2 6 6 3 3 5 5 1 1 12 12 1 1 8 8 1 1 1 16 16 16 17 17 17 9 9 9 18 18 18 19 19 19 6 6 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">7 7 9 9 9 5 5 5 5 13 13 13 13 6 6 13 13 13 13 13 13 6 6 6 6 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">8 12 10 16 17 6 8 6 8 3 4 3 4 5 11 2 4 2 3 2 3 3 11 3 11 7 15 7 15 12 21 12 21 5 15 5 15 11 22 11 22 14 18 19 14 18 19 14 18 19 23 24 25 23 24 25 23 24 25 7 22 7 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">120.0096 -60.0008 179.9989 59.18 -58.8176 -0.0208 179.9863 179.9847 -0.0082 0.0215 179.9552 -179.984 -0.0503 -0.0018 -179.9932 -0.012 -179.9361 -179.986 -0.0659 0.0734 179.9935 0.0143 -179.9933 -179.992 0.0004 179.999 0.0084 0.0073 -179.9834 179.9855 0.1277 -0.0053 -179.863 179.9792 -0.0302 -0.0101 179.9804 -179.9838 -0.6296 0.0056 179.3598 179.8362 -59.4734 59.1905 -59.2988 61.3915 -179.9445 59.467 -179.8426 -61.1787 60.3233 -179.951 -60.2285 -61.3562 58.3695 178.0921 -178.0329 -58.3071 61.4154 0.0024 -179.3704 179.861 0.4882</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">148</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6555 NPrTT= 32717 LenC2= 5775 LenP2D= 18926.</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= 174 RedAO= T EigKep= 4.88D-04 NBF= 174</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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 8 out of a maximum of 148</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="75">0.00206 0.00269 0.00433 0.00472 0.01838 0.01916 0.02054 0.02065 0.02097 0.02106 0.02116 0.02125 0.02154 0.02247 0.02263 0.02339 0.02403 0.02945 0.03703 0.04878 0.04935 0.05041 0.05574 0.05604 0.08223 0.10319 0.12102 0.13534 0.14327 0.15648 0.15958 0.15999 0.16000 0.16003 0.16011 0.16068 0.16111 0.19510 0.21350 0.22024 0.22472 0.22906 0.23858 0.24172 0.24818 0.24944 0.25440 0.26814 0.29092 0.29814 0.30897 0.34033 0.34064 0.34197 0.34251 0.34275 0.34294 0.34475 0.35090 0.35367 0.35465 0.39730 0.41709 0.44130 0.45102 0.45164 0.45214 0.45717 0.45804 0.46049 0.47696 0.49095 0.51466 0.55986 0.61926</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.68790829D-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">0.00100198 0.00000051</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000041 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="138">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="138">3.48968 3.61218 2.66868 2.65474 1.92301 2.67281 2.54334 2.60524 1.91964 1.91655 2.71788 2.65521 2.66872 2.67701 2.68967 2.06802 2.90550 2.08592 2.08591 2.92220 2.09250 2.09291 2.67026 2.06725 2.06929 2.08999 2.08861 2.09021 1.74103 1.86670 2.19856 2.21790 1.82670 2.04541 2.14724 2.09044 1.82589 2.31205 2.14525 1.93205 2.26755 2.08356 2.07762 2.08844 2.11666 2.03728 2.14743 2.09848 1.91142 1.87456 1.87779 1.94605 1.94830 1.90301 1.94850 1.90844 1.91083 1.91567 1.91513 1.86330 2.06472 2.10102 2.11740 2.11884 2.07116 2.09311 1.97343 2.13790 2.17186 1.93938 1.93503 1.94065 1.88235 1.88165 1.88234 1.75889 -1.41523 3.08919 0.97316 -1.07329 -0.00065 -3.14071 -3.13630 0.00683 0.00098 3.14055 3.13654 -0.00707 0.00040 -3.13409 -0.00085 -3.14037 3.13956 -0.00429 0.01237 -3.13148 0.00017 3.13551 3.14042 -0.00743 -3.13778 0.00116 0.00558 -3.13867 3.13358 0.00237 -0.00039 -3.13160 3.11238 -0.02664 0.00386 -3.13515 -3.12002 0.00794 -0.01171 3.11625 -3.13401 -1.01077 1.02497 -1.06176 1.06148 3.09722 1.07151 -3.08843 -1.05269 1.05031 -3.13971 -1.04572 -1.06874 1.02442 3.11841 -3.11116 -1.01799 1.07600 0.00967 -3.11812 3.14078 0.01299</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="138">0.00003 -0.00004 0.00002 0.00005 -0.00001 0.00004 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="138">0.00002 -0.00011 0.00001 0.00010 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00006 0.00001 0.00000 0.00000 0.00004 0.00001 0.00003 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00009 -0.00004 0.00002 0.00002 -0.00002 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00002 -0.00003 0.00002 0.00004 0.00011 0.00007 -0.00007 -0.00007 -0.00006 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00014 0.00033 0.00033 0.00031 0.00015 0.00008 0.00002 -0.00005 -0.00015 -0.00009 -0.00002 0.00004 0.00002 -0.00006 0.00008 0.00002 -0.00003 0.00004 0.00004 0.00011 -0.00011 -0.00004 -0.00005 0.00003 0.00015 0.00007 0.00006 -0.00002 -0.00003 0.00007 -0.00012 -0.00002 -0.00013 -0.00005 -0.00005 0.00002 0.00003 0.00008 -0.00004 0.00001 -0.00015 -0.00012 -0.00015 -0.00003 0.00000 -0.00003 -0.00021 -0.00019 -0.00022 -0.00008 -0.00007 -0.00007 -0.00009 -0.00008 -0.00008 -0.00009 -0.00007 -0.00008 0.00013 0.00008 0.00003 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="138">0.00010 -0.00014 0.00005 0.00007 -0.00001 0.00007 -0.00003 0.00004 0.00000 0.00000 0.00001 -0.00004 -0.00003 0.00002 -0.00003 0.00000 0.00007 0.00002 0.00003 -0.00005 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00011 0.00002 0.00004 -0.00006 0.00009 -0.00015 -0.00001 0.00015 0.00002 0.00001 -0.00003 -0.00006 0.00003 0.00003 0.00004 -0.00010 0.00006 -0.00002 0.00004 -0.00002 -0.00011 0.00003 0.00006 0.00001 0.00002 -0.00001 -0.00007 0.00000 0.00001 0.00002 0.00005 -0.00001 0.00001 -0.00002 0.00001 -0.00006 -0.00010 0.00015 -0.00007 0.00005 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00114 -0.00118 -0.00060 -0.00057 -0.00061 0.00022 0.00002 -0.00010 -0.00030 -0.00024 -0.00015 0.00009 0.00018 0.00001 0.00002 0.00014 0.00005 -0.00008 0.00002 0.00071 0.00081 -0.00015 -0.00016 0.00003 0.00002 0.00006 0.00006 -0.00017 -0.00016 0.00020 -0.00009 0.00021 -0.00008 0.00005 0.00004 0.00010 0.00009 0.00018 0.00013 0.00013 0.00008 -0.00021 -0.00023 -0.00023 -0.00023 -0.00026 -0.00026 -0.00022 -0.00024 -0.00025 -0.00042 -0.00042 -0.00041 -0.00039 -0.00039 -0.00038 -0.00041 -0.00041 -0.00041 -0.00028 -0.00023 0.00001 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="138">0.00013 -0.00025 0.00006 0.00018 -0.00001 0.00008 -0.00004 0.00003 0.00000 0.00000 0.00007 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00010 0.00004 0.00004 -0.00003 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00006 -0.00004 0.00007 -0.00011 -0.00004 0.00013 0.00002 0.00000 -0.00002 -0.00004 0.00004 0.00000 0.00004 -0.00007 0.00003 0.00000 0.00000 0.00000 -0.00007 0.00014 0.00012 -0.00006 -0.00005 -0.00007 -0.00006 -0.00001 0.00000 0.00004 0.00006 -0.00003 0.00002 -0.00002 -0.00001 -0.00003 -0.00012 0.00015 -0.00004 0.00001 0.00003 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00002 -0.00120 -0.00132 -0.00027 -0.00024 -0.00029 0.00038 0.00010 -0.00008 -0.00035 -0.00039 -0.00024 0.00006 0.00022 0.00003 -0.00004 0.00022 0.00007 -0.00011 0.00006 0.00075 0.00092 -0.00026 -0.00019 -0.00002 0.00005 0.00021 0.00013 -0.00011 -0.00018 0.00016 -0.00002 0.00009 -0.00010 -0.00008 -0.00001 0.00004 0.00011 0.00021 0.00021 0.00009 0.00009 -0.00036 -0.00035 -0.00038 -0.00026 -0.00026 -0.00029 -0.00043 -0.00043 -0.00046 -0.00049 -0.00048 -0.00048 -0.00047 -0.00046 -0.00046 -0.00050 -0.00049 -0.00048 -0.00015 -0.00015 0.00004 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="138">3.48981 3.61193 2.66874 2.65491 1.92300 2.67289 2.54330 2.60527 1.91963 1.91655 2.71794 2.65518 2.66870 2.67703 2.68967 2.06803 2.90560 2.08596 2.08595 2.92217 2.09252 2.09293 2.67026 2.06726 2.06930 2.09000 2.08862 2.09023 1.74101 1.86669 2.19863 2.21786 1.82677 2.04531 2.14720 2.09058 1.82591 2.31204 2.14523 1.93201 2.26759 2.08356 2.07766 2.08836 2.11669 2.03728 2.14743 2.09848 1.91135 1.87470 1.87791 1.94599 1.94825 1.90294 1.94844 1.90843 1.91083 1.91571 1.91518 1.86328 2.06475 2.10100 2.11739 2.11880 2.07104 2.09326 1.97339 2.13791 2.17188 1.93938 1.93503 1.94062 1.88236 1.88166 1.88236 1.75769 -1.41655 3.08892 0.97292 -1.07358 -0.00027 -3.14061 -3.13637 0.00648 0.00059 3.14031 3.13661 -0.00686 0.00043 -3.13413 -0.00062 -3.14031 3.13944 -0.00423 0.01312 -3.13056 -0.00009 3.13532 3.14040 -0.00738 -3.13757 0.00130 0.00547 -3.13885 3.13374 0.00234 -0.00030 -3.13170 3.11230 -0.02665 0.00391 -3.13504 -3.11982 0.00814 -0.01162 3.11634 -3.13437 -1.01112 1.02459 -1.06203 1.06122 3.09693 1.07108 -3.08886 -1.05315 1.04982 -3.14019 -1.04620 -1.06922 1.02395 3.11795 -3.11165 -1.01848 1.07551 0.00952 -3.11828 3.14082 0.01302</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000047 0.000011 0.004362 0.001002</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">-6.619028e-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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 2 3 3 4 4 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">7 9 5 13 20 6 13 13 26 27 6 8 11 8 12 15 10 16 17 14 18 19 12 21 22 23 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.8467 1.9115 1.4122 1.4048 1.0176 1.4144 1.3459 1.3786 1.0158 1.0142 1.4382 1.4051 1.4122 1.4166 1.4233 1.0943 1.5375 1.1038 1.1038 1.5464 1.1073 1.1075 1.413 1.0939 1.095 1.106 1.1052 1.1061</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">7 5 5 13 6 13 13 26 2 2 6 3 3 5 1 1 8 5 5 7 1 1 1 10 10 16 9 9 9 14 14 18 6 6 12 7 7 11 2 2 3 10 10 10 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">9 13 20 20 13 26 27 27 6 8 8 5 11 11 8 12 12 7 15 15 10 16 17 16 17 17 14 18 19 18 19 19 12 21 21 11 22 22 3 4 4 23 24 25 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">99.7537 106.9543 125.9684 127.0764 104.6624 117.1935 123.0279 119.7735 104.6158 132.4704 122.9137 110.6985 129.9212 119.3791 119.0388 119.6586 121.2756 116.7273 123.0384 120.2341 109.5165 107.4042 107.5893 111.5007 111.6294 109.0345 111.6411 109.3453 109.4826 109.7597 109.7287 106.7594 118.3 120.3794 121.3179 121.4003 118.6687 119.9263 113.069 122.4926 124.4383 111.1184 110.8688 111.1913 107.8509 107.8106 107.8502</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="62">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">9 9 7 7 7 13 13 20 20 5 5 20 20 13 13 6 6 26 26 27 27 2 2 8 8 2 2 6 6 3 3 5 5 1 1 12 12 1 1 8 8 1 1 1 16 16 16 17 17 17 9 9 9 18 18 18 19 19 19 6 6 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">7 7 9 9 9 5 5 5 5 13 13 13 13 6 6 13 13 13 13 13 13 6 6 6 6 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="62">8 12 10 16 17 6 8 6 8 3 4 3 4 5 11 2 4 2 3 2 3 3 11 3 11 7 15 7 15 12 21 12 21 5 15 5 15 11 22 11 22 14 18 19 14 18 19 14 18 19 23 24 25 23 24 25 23 24 25 7 22 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="62">100.7772 -81.0866 176.9974 55.758 -61.4949 -0.0373 -179.9496 -179.6965 0.3912 0.0563 179.9404 179.7106 -0.4053 0.023 -179.5702 -0.0486 -179.9301 179.8833 -0.246 0.7085 -179.4208 0.0096 179.6515 179.9326 -0.4255 -179.7814 0.0666 0.3196 -179.8324 179.5409 0.1355 -0.0223 -179.4277 178.3263 -1.5263 0.2214 -179.6311 -178.7642 0.4546 -0.6709 178.548 -179.5656 -57.9127 58.7267 -60.8344 60.8185 177.4579 61.393 -176.9541 -60.3148 60.1785 -179.8922 -59.9154 -61.2346 58.6948 178.6716 -178.2561 -58.3268 61.6501 0.5539 -178.6553 179.9534</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.4819"
                                 y3="0.7182"
                                 z3="1.0727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.6327"
                                 y3="1.1867"
                                 z3="-0.1501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.0370"
                                 y3="-0.9949"
                                 z3="-0.2823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.8210"
                                 y3="0.5790"
                                 z3="-0.6866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="1.4369" y3="0.5753" z3="0.1276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.7154"
                                 y3="-0.7858"
                                 z3="0.0386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.8395"
                                 y3="0.1444"
                                 z3="0.6680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="0.1743" y3="1.0806" z3="0.4393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.4585"
                                 y3="0.0184"
                                 z3="-0.2867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.9285"
                                 y3="0.3938"
                                 z3="-0.1368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.6849"
                                 y3="-1.7123"
                                 z3="0.2713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.5907"
                                 y3="-1.2276"
                                 z3="0.5859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.5568"
                                 y3="0.2077"
                                 z3="-0.3877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.7599"
                                 y3="-0.1834"
                                 z3="-1.2731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.0002"
                                 y3="2.1500"
                                 z3="0.4982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.3574"
                                 y3="-1.0717"
                                 z3="-0.2886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.0658"
                                 y3="0.3975"
                                 z3="-1.2365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.3239"
                                 y3="0.0180"
                                 z3="0.8146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.0460"
                                 y3="1.4844"
                                 z3="-0.1342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.8011"
                                 y3="2.1834"
                                 z3="-0.1747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.8687"
                                 y3="-2.7803"
                                 z3="0.2121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.3802"
                                 y3="-1.9520"
                                 z3="0.7748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.6976"
                                 y3="-1.2762"
                                 z3="-1.2892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.8116"
                                 y3="0.0950"
                                 z3="-1.1523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.4175"
                                 y3="0.1952"
                                 z3="-2.2415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.5457"
                                 y3="-0.1070"
                                 z3="-0.8719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.1090"
                                 y3="1.5512"
                                 z3="-0.7400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 N 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.19209999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13N3S/c1-2-5-14-7-3-4-8-9(6-7)13-10(11)12-8/h3-4,6,13H,2,5,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,12,11,9,8,7,6,5,13,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:27SNN2NC3C3C3C3CCC3C3C3CHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1;s5s7;s1;s9;s6;s7s11;s2s3s4;s10;s8;s9;s9;s10;s10;s2;s11;s12;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 5.279571 0.000000 5.935402 2.222682 0.000000 7.513113 2.333621 2.413146 0.000000 4.033687 1.371446 2.279005 3.480671 0.000000 4.576976 2.183530 1.375982 3.468911 1.392148 0.000000 1.786199 3.716430 4.150702 5.836530 2.379013 2.790866 0.000000 2.754619 2.530292 3.608803 4.807398 1.395222 2.453365 1.398773 0.000000 1.814232 6.203733 6.574064 8.308087 4.944363 5.246122 2.790428 3.853905 0.000000 2.748450 7.602671 8.086955 9.766746 6.373474 6.750084 4.174904 5.180941 1.524564 0.000000 4.071633 3.517912 2.520617 4.824412 2.412316 1.405163 2.434851 2.844157 4.524870 6.009365 0.000000 2.756764 4.094001 3.737396 5.845473 2.751663 2.410979 1.396791 2.436084 3.246263 4.686976 1.400379 0.000000 6.233721 1.367061 1.314362 1.351076 2.212383 2.135305 4.521721 3.589873 7.018580 8.491048 3.516886 4.495524 0.000000 4.130490 8.577531 8.889638 10.624532 7.370992 7.613380 5.299590 6.304343 2.512001 1.521698 6.801335 5.591678 9.366845 0.000000 2.922486 2.877203 4.440916 5.206909 2.163592 3.431044 2.180908 1.085079 4.137921 5.270631 3.929079 3.430020 4.148102 6.462276 0.000000 2.413168 6.403191 6.394864 8.352810 5.086368 5.091375 2.955301 4.199421 1.094780 2.153854 4.130865 2.905802 7.032272 2.744143 4.719310 0.000000 2.403371 5.854571 6.331938 7.908031 4.708151 5.087824 2.940679 3.711223 1.095468 2.163101 4.559876 3.476811 6.679470 2.756258 3.934564 1.772595 0.000000 2.938343 8.099629 8.493162 10.270702 6.818429 7.127413 4.488576 5.612501 2.166236 1.096690 6.276527 4.899694 8.963724 2.142230 5.743829 2.504320 3.074093 0.000000 2.935691 7.684485 8.455989 9.923839 6.551564 7.134437 4.487067 5.267209 2.166234 1.096914 6.574689 5.265281 8.700712 2.142033 5.129044 3.067386 2.513485 1.768553 0.000000 5.622536 1.011125 3.188858 2.629855 2.130355 3.168657 4.256951 2.914317 6.624376 7.934155 4.455749 4.870086 2.125992 8.949801 2.880790 6.966762 6.223936 8.466599 7.878275 0.000000 4.920026 4.356601 2.851948 5.264336 3.404415 2.173714 3.417552 3.929422 5.177469 6.618472 1.085316 2.163435 4.063716 7.272417 5.014380 4.585841 5.260907 6.822154 7.300087 5.340609 0.000000 2.903869 5.177861 4.641676 6.855402 3.839553 3.388916 2.167638 3.424280 3.054274 4.350198 2.139067 1.088002 5.512683 5.148166 4.336867 2.411445 3.522318 4.408543 5.106194 5.957042 2.461760 0.000000 4.460597 8.761126 8.796943 10.697936 7.505762 7.546927 5.426774 6.559072 2.773908 2.169894 6.584956 5.440477 9.415869 1.094693 6.884662 2.553342 3.119362 2.498115 3.062600 9.243313 6.901631 4.832882 0.000000 4.907678 9.559865 9.946844 11.651975 8.361016 8.654697 6.243550 7.232385 3.463872 2.160229 7.841587 6.593194 10.397165 1.094610 7.303957 3.746821 3.758938 2.467362 2.466638 9.885399 8.313600 6.115883 1.771984 0.000000 4.458161 8.376321 8.759759 10.363006 7.262225 7.552449 5.424560 6.264092 2.773118 2.169868 6.869644 5.772049 9.163776 1.094703 6.377983 3.108515 2.565432 3.062664 2.498152 8.704596 7.374962 5.477985 1.774922 1.771980 0.000000 8.300891 3.268061 2.725724 1.014949 4.283313 3.995119 6.573072 5.655226 9.024068 10.511900 5.245119 6.405961 2.071041 11.312974 6.141970 8.974189 8.633967 11.000369 10.735961 3.642094 5.495081 7.354165 11.311630 12.362131 11.052551 0.000000 7.848664 2.571557 3.314408 1.015366 3.897362 4.193365 6.272655 5.095437 8.715332 10.121997 5.589796 6.478142 2.082890 11.019348 5.290703 8.874869 8.270725 10.658935 10.173273 2.458789 6.135840 7.528396 11.183846 12.016290 10.719162 1.719806 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9825914 0.2359206 0.2278004</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.135605"
                                 y3="1.400211"
                                 z3="0.121534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.627671"
                                 y3="2.251906"
                                 z3="-0.41526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.125456"
                                 y3="-2.862554"
                                 z3="0.593129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.214342"
                                 y3="-2.121622"
                                 z3="1.199129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.663814"
                                 y3="-1.061603"
                                 z3="-1.705534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.854793"
                                 y3="0.204417"
                                 z3="-1.289694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.429215"
                                 y3="0.61201"
                                 z3="-2.287727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.499006"
                                 y3="-0.143805"
                                 z3="-0.961181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.125177"
                                 y3="1.570174"
                                 z3="-1.039986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 N 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.19209999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13N3S/c1-2-5-14-7-3-4-8-9(6-7)13-10(11)12-8/h3-4,6,13H,2,5,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,12,11,9,8,7,6,5,13,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:27SNN2NC3C3C3C3CCC3C3C3CHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1;s5s7;s1;s9;s6;s7s11;s2s3s4;s10;s8;s9;s9;s10;s10;s2;s11;s12;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 5.394685 0.000000 6.066242 2.294916 0.000000 7.697172 2.440280 2.410522 0.000000 4.111526 1.412204 2.346707 3.585783 0.000000 4.670434 2.255633 1.414391 3.527698 1.438238 0.000000 1.846661 3.781044 4.221205 5.952364 2.402378 2.824296 0.000000 2.820740 2.578397 3.682673 4.935602 1.405076 2.497782 1.416612 0.000000 1.911485 6.138547 6.698966 8.345396 4.906857 5.356937 2.874011 3.758229 0.000000 2.825144 7.582984 8.224761 9.842979 6.374353 6.868469 4.263414 5.140802 1.537525 0.000000 4.164741 3.596125 2.560966 4.878770 2.460853 1.412228 2.473503 2.895005 4.786985 6.241385 0.000000 2.834989 4.168064 3.789790 5.927358 2.787728 2.425530 1.423310 2.475102 3.552613 4.938003 1.413041 0.000000 6.361363 1.404826 1.345877 1.378633 2.263825 2.185308 4.590616 3.652593 7.037578 8.541816 3.573717 4.558188 0.000000 4.246623 8.493373 9.052858 10.642514 7.348234 7.769063 5.422387 6.230974 2.551248 1.546362 7.139146 5.953399 9.386687 0.000000 2.941315 2.957861 4.548036 5.398082 2.201927 3.501572 2.183028 1.094348 3.876406 5.085129 3.989197 3.464041 4.250343 6.195474 0.000000 2.476773 6.250108 6.430728 8.278427 4.962611 5.116099 2.964770 4.030365 1.103821 2.196920 4.342055 3.180555 6.956366 2.827363 4.413883 0.000000 2.479393 5.681573 6.469631 7.882210 4.603938 5.221621 3.022327 3.512487 1.103815 2.198529 4.912953 3.870291 6.646058 2.833750 3.483890 1.797657 0.000000 2.967177 8.112870 8.579521 10.352067 6.821855 7.186504 4.528871 5.596646 2.172109 1.107305 6.393145 5.024811 9.010582 2.185206 5.643152 2.535938 3.102765 0.000000 2.977012 7.694030 8.613524 10.046807 6.574305 7.266509 4.572669 5.246593 2.174041 1.107522 6.794518 5.487844 8.781264 2.184970 4.964727 3.103274 2.536816 1.777633 0.000000 5.736896 1.017611 3.268573 2.781151 2.172084 3.246180 4.325474 2.966258 6.485327 7.850338 4.539494 4.949788 2.175495 8.759495 2.971021 6.744466 5.926367 8.452370 7.828281 0.000000 5.025624 4.434986 2.876581 5.287081 3.458493 2.180292 3.469280 3.988934 5.533900 6.933870 1.093941 2.190968 4.113181 7.743643 5.083112 4.922396 5.743652 6.990243 7.589101 5.425053 0.000000 2.933981 5.261525 4.717023 6.949642 3.882194 3.423023 2.172627 3.452407 3.499625 4.695869 2.177068 1.095023 5.593999 5.679758 4.347834 2.935810 4.084632 4.573144 5.379667 6.041114 2.528018 0.000000 4.587515 8.645688 8.930426 10.662891 7.457715 7.679039 5.540546 6.467889 2.819546 2.201543 6.921846 5.810525 9.399239 1.105973 6.609215 2.646209 3.203966 2.548384 3.110902 9.021800 7.390634 5.418350 0.000000 5.022873 9.511733 10.120940 11.702226 8.365992 8.817522 6.373755 7.194133 3.513756 2.197834 8.161595 6.928639 10.442965 1.105246 7.088440 3.839817 3.844240 2.527992 2.525291 9.740327 8.754182 6.589339 1.787221 0.000000 4.592897 8.247498 8.958606 10.360331 7.226715 7.750071 5.573716 6.162509 2.818629 2.202556 7.292194 6.214164 9.173782 1.106092 6.034228 3.193426 2.652293 3.111810 2.551863 8.432604 7.958370 6.115233 1.787447 1.787310 0.000000 8.388507 3.332986 2.612155 1.015828 4.311763 3.944355 6.588669 5.704845 9.001784 10.522423 5.173013 6.367208 2.052448 11.287002 6.270582 8.831619 8.586365 10.989384 10.800519 3.779157 5.379165 7.324462 11.225194 12.363072 11.034356 0.000000 8.100942 2.706867 3.330528 1.014194 4.046919 4.287678 6.449128 5.285033 8.762439 10.219989 5.683438 6.611662 2.110306 11.021283 5.556278 8.803325 8.217714 10.789315 10.327713 2.663190 6.189823 7.670234 11.125266 12.060155 10.670995 1.756041 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7126620 0.2296063 0.2239278</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= 167 167 167 167 167 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6555 NPrTT= 32717 LenC2= 5744 LenP2D= 18716.</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= 174 RedAO= T EigKep= 5.70D-04 NBF= 174</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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= 168 168 168 168 168 MxSgAt= 27 MxSgA2= 27.</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">-950.059382660623</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.103241475819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043858815195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.308796265252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.205554789433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.297690282958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011105982293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.360830620872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063140337913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.362034055517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001203434645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.362144369369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110313852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.362197484297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053114928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.362199948701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002464404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.362181689858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018258843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.362181659259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000030599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.362181758400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.362181849934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.362181854059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.362181854143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.362181854142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.362181854171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-950.362181854</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.476498547561e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.092267159797e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.264010847171e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=118699045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111520 IEndB=      111520 NGot=   939524096 MDV=   823504652</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   823504652 LenY=   823473935</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  15225 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.13317220e+00 1.34948801e+00 -8.11381416e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">16 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006952356 0.021991793 0.031190795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000070573 0.039116355 0.000781471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023880778 -0.036582447 -0.006253323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036895493 0.001980751 -0.008996634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025210405 0.019269443 0.007947627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018475411 -0.032779589 0.003675512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000448284 0.006825660 -0.003426196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005319128 0.006868221 -0.000449879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010041273 -0.008105947 -0.016674242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000848933 0.001426532 0.001264648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001025921 -0.005330647 -0.001197167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005724873 -0.018300155 -0.000979509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008383980 0.007835960 -0.001899407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003679205 -0.001126403 -0.002884417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004890637 0.005703633 0.000313361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000917420 -0.006594397 -0.000574605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001964624 0.001497025 -0.005862297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000382067 -0.000804422 0.007441053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001001494 0.006834448 0.002335325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000207326 0.005794727 0.000245214</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002531674 -0.005578365 -0.000554076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005209123 -0.001060894 0.001999239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000156434 -0.007273603 -0.001300596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007038981 0.000878028 -0.000659664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001565142 0.001602169 -0.007041750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003511656 -0.004648117 0.000755352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002984430 0.000560240 0.000804164</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.039116355</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011455200</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-950.378555928613</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.378579021522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023092909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.378578799327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000222195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.378579164716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000365389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.378579193536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000028819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.378579199251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.378579199394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.378579199424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.378579199422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-950.378579199</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.465431563777e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.054236702475e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.245722347678e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=118699045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111520 IEndB=      111520 NGot=   939524096 MDV=   823504652</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   823504652 LenY=   823473935</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  15225 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="174">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="174">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.465431563777D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1124.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jul  7 17:01:02 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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">S N N N C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.216474 -0.461318 -0.045547 -0.607547 0.325704 0.024688 -0.171740 -0.434323 -0.659787 -0.340963 -0.333474 -0.186557 0.064182 -0.677385 0.259242 0.246580 0.258820 0.216648 0.216861 0.301340 0.246822 0.242757 0.211486 0.222823 0.211552 0.340646 0.312014</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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                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="174">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="174">0.74104 1.22736 0.97778 1.00818 1.06759 0.89031 1.78933 1.81029 1.79569 0.21232 0.20941 0.21200 0.58343 0.84747 0.65618 0.32697 0.90260 0.58253 1.15910 0.83118 0.82352 0.72824 0.97857 0.98637 1.16618 0.16063 0.19097 0.45636 1.15975 0.83036 0.88092 0.75702 0.95337 1.03452 0.93912 0.07569 0.17872 0.29223 1.15899 0.83147 0.81435 0.71574 0.96954 0.99230 1.20911 0.22170 0.17293 0.52406 1.17433 0.81400 0.76036 0.29896 0.87198 0.88354 0.84067 -0.10510 -0.07336 0.19056 1.17435 0.81398 0.76260 0.41307 0.85587 0.91404 0.82465 -0.03283 0.04327 0.19777 1.17443 0.81407 0.73889 0.61101 0.83523 0.91263 0.81646 0.02196 0.02575 0.22984 1.17434 0.81409 0.74617 0.52485 0.88693 0.93842 0.80532 0.01389 0.25335 0.23292 1.17440 0.81419 0.72158 0.76008 0.86164 0.93699 0.81713 0.09978 0.27304 0.16081 1.17429 0.81432 0.72450 0.60459 0.84281 0.92550 0.88715 0.05406 0.17727 0.12632 1.17437 0.81410 0.75088 0.53769 0.89845 0.93753 0.78309 0.02757 0.17270 0.22587 1.17441 0.81409 0.75297 0.52348 0.91085 0.90905 0.78645 0.06692 0.03802 0.23997 1.17439 0.81429 0.78077 0.18491 0.83604 0.86590 0.83710 0.02947 0.20512 0.16574 1.17427 0.81438 0.72548 0.68315 0.90417 0.91665 0.87767 0.20366 0.21714 0.15472 0.51247 0.22972 0.51096 0.23581 0.51104 0.23843 0.51194 0.27389 0.51232 0.27572 0.49140 0.20502 0.51274 0.24264 0.51419 0.24019 0.51040 0.27829 0.51065 0.26890 0.51044 0.27994 0.48591 0.17022 0.49343 0.19268</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">S N N N C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.159528 -0.481125 -0.101700 -0.610197 0.344067 0.033235 -0.180259 -0.390279 -0.619638 -0.330809 -0.322247 -0.216210 0.106278 -0.671293 0.257812 0.253233 0.250527 0.214171 0.211956 0.303577 0.244613 0.245617 0.211318 0.220452 0.209618 0.343872 0.313883</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">1.03150601e+00 1.41488220e+00 -1.09385000e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.6218 3.5963 -2.7803</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2476</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-66.1912 -81.9998 -96.4204</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">16.7937 -1.9085 -4.5244</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.3459 -0.4626 -14.8833 16.7937 -1.9085 -4.5244</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">200.2579 8.9017 -32.0067 50.5956 52.5381 -59.2514 39.0818 -0.3885 -11.5892 -6.8003</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4617.3175 -470.6216 -485.4259 237.7089 -153.6100 105.9012 3.8294 58.0329 29.8251 -967.0889 -1047.2636 -170.6455 -41.2011 -2.2483 15.6609</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-950.3785792</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.969E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.189E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.4093234,-0.3439674,-11.065356,12.4857191,-1.4189578,-3.3637492</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H13N3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.031506 1.4148822 -1.09385</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.5562567"
                        y3="0.48579362"
                        z3="1.2934565">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000057021 0.000006509 -0.000011872</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000018635 0.000048508 0.000041185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000042343 0.000031366 -0.000001116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000046911 0.000022418 -0.000042461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000038346 -0.000007368 -0.000020211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000053007 -0.000028924 0.000026455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000039407 -0.000038514 -0.000012364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000024750 0.000010632 -0.000006208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000052273 0.000001013 0.000026395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000037572 0.000004864 -0.000002672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000011060 0.000029773 0.000004153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002985 -0.000014768 -0.000001884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000022120 -0.000060340 -0.000023392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000006203 0.000004864 0.000008403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005662 -0.000002062 0.000000506</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000003278 -0.000004166 -0.000006488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000245 0.000002000 -0.000008921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000403 0.000001781 0.000004155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006044 0.000003892 0.000006592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005745 -0.000007934 -0.000005899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000044 -0.000002998 -0.000006091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000012763 0.000009613 -0.000001037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002750 0.000000200 -0.000002243</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000079 -0.000000931 0.000001758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001846 0.000007006 0.000001028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000022075 -0.000021228 0.000007723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000009915 0.000004794 0.000024505</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="2.54615356"
                        y3="1.24602337"
                        z3="-0.28454465"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.13910021"
                        y3="-0.96952797"
                        z3="-0.20462422"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.83230828"
                        y3="0.61595907"
                        z3="-0.86028779"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.3839873"
                        y3="0.55380316"
                        z3="0.12106662"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.78071723"
                        y3="-0.82799399"
                        z3="0.16316079"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.84360235"
                        y3="-0.0150695"
                        z3="0.81795011"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.08494354"
                        y3="0.98516708"
                        z3="0.43831848"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.47799812"
                        y3="0.06726538"
                        z3="-0.32796316"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.98097102"
                        y3="0.33738493"
                        z3="-0.1488238"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.83876102"
                        y3="-1.80788098"
                        z3="0.54647398"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.46897083"
                        y3="-1.38691663"
                        z3="0.87709551"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.55496139"
                        y3="0.28447512"
                        z3="-0.46137263"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.77721143"
                        y3="0.00394479"
                        z3="-1.43180971"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.21984593"
                        y3="2.03566717"
                        z3="0.40440634"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.28206066"
                        y3="-0.99517695"
                        z3="-0.55433604"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.04497041"
                        y3="0.69172228"
                        z3="-1.12855584"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.36388515"
                        y3="-0.26617518"
                        z3="0.69688083"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.13560515"
                        y3="1.40021112"
                        z3="0.12153369"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.62767067"
                        y3="2.25190641"
                        z3="-0.41526044"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.12545626"
                        y3="-2.86255404"
                        z3="0.59312854"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.21434216"
                        y3="-2.12162156"
                        z3="1.19912942"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.66381431"
                        y3="-1.0616029"
                        z3="-1.70553442"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.85479321"
                        y3="0.20441667"
                        z3="-1.28969364"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.4292153"
                        y3="0.61201045"
                        z3="-2.28772741"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.49900627"
                        y3="-0.14380464"
                        z3="-0.96118107"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.125177"
                        y3="1.5701737"
                        z3="-1.03998599"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.19209999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H13N3S/c1-2-5-14-7-3-4-8-9(6-7)13-10(11)12-8/h3-4,6,13H,2,5,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,12,11,9,8,7,6,5,13,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:27SNN2NC3C3C3C3CCC3C3C3CHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1;s5s7;s1;s9;s6;s7s11;s2s3s4;s10;s8;s9;s9;s10;s10;s2;s11;s12;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000134030</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Jul-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">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H13N3S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.55626"
                        y3="0.48579"
                        z3="1.29346"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.54615"
                        y3="1.24602"
                        z3="-0.28455"/>
                  <atom elementType="N"
                        id="a3"
                        x3="3.1391"
                        y3="-0.96953"
                        z3="-0.20462"/>
                  <atom elementType="N"
                        id="a4"
                        x3="4.83231"
                        y3="0.61596"
                        z3="-0.86029"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.38399"
                        y3="0.5538"
                        z3="0.12107"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.78072"
                        y3="-0.82799"
                        z3="0.16316"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.8436"
                        y3="-0.01507"
                        z3="0.81795"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.08494"
                        y3="0.98517"
                        z3="0.43832"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.4780"
                        y3="0.06727"
                        z3="-0.32796"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.98097"
                        y3="0.33739"
                        z3="-0.14882"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.83876"
                        y3="-1.80788"
                        z3="0.54647"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.46897"
                        y3="-1.38692"
                        z3="0.8771"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.55496"
                        y3="0.28448"
                        z3="-0.46137"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.77721"
                        y3="0.00395"
                        z3="-1.43181"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.21985"
                        y3="2.03567"
                        z3="0.40441"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.28206"
                        y3="-0.99518"
                        z3="-0.55434"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.04497"
                        y3="0.69172"
                        z3="-1.12856"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.36388"
                        y3="-0.26618"
                        z3="0.69688"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.1356"
                        y3="1.40021"
                        z3="0.12153"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.62767"
                        y3="2.25191"
                        z3="-0.41526"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.12546"
                        y3="-2.86255"
                        z3="0.59313"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.21434"
                        y3="-2.12162"
                        z3="1.19913"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.66381"
                        y3="-1.0616"
                        z3="-1.70553"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.85479"
                        y3="0.20442"
                        z3="-1.28969"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.42922"
                        y3="0.61201"
                        z3="-2.28773"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.49901"
                        y3="-0.14381"
                        z3="-0.96118"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.12518"
                        y3="1.57017"
                        z3="-1.03999"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <formula concise="C 10 H 13 N 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.19209999999993</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/C10H13N3S/c1-2-5-14-7-3-4-8-9(6-7)13-10(11)12-8/h3-4,6,13H,2,5,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,12,11,9,8,7,6,5,13,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:27SNN2NC3C3C3C3CCC3C3C3CHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1;s5s7;s1;s9;s6;s7s11;s2s3s4;s10;s8;s9;s9;s10;s10;s2;s11;s12;s14;s14;s14;s4;s4;/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-2078.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=000134030-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000134030</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">32 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000104 0.000037 0.102719 0.033157</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">-1.095459e-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">911.5926455164</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">174</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">174</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.556257"
                                 y3="0.485794"
                                 z3="1.293456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.546154"
                                 y3="1.246023"
                                 z3="-0.284545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.1391"
                                 y3="-0.969528"
                                 z3="-0.204624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.832308"
                                 y3="0.615959"
                                 z3="-0.860288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.383987"
                                 y3="0.553803"
                                 z3="0.121067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.780717"
                                 y3="-0.827994"
                                 z3="0.163161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.843602"
                                 y3="-0.015069"
                                 z3="0.81795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.084944"
                                 y3="0.985167"
                                 z3="0.438318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.477998"
                                 y3="0.067265"
                                 z3="-0.327963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.980971"
                                 y3="0.337385"
                                 z3="-0.148824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.838761"
                                 y3="-1.807881"
                                 z3="0.546474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.468971"
                                 y3="-1.386917"
                                 z3="0.877096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.554961"
                                 y3="0.284475"
                                 z3="-0.461373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.777211"
                                 y3="0.003945"
                                 z3="-1.43181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.219846"
                                 y3="2.035667"
                                 z3="0.404406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.282061"
                                 y3="-0.995177"
                                 z3="-0.554336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.04497"
                                 y3="0.691722"
                                 z3="-1.128556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.363885"
                                 y3="-0.266175"
                                 z3="0.696881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.135605"
                                 y3="1.400211"
                                 z3="0.121534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.627671"
                                 y3="2.251906"
                                 z3="-0.41526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.125456"
                                 y3="-2.862554"
                                 z3="0.593129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.214342"
                                 y3="-2.121622"
                                 z3="1.199129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.663814"
                                 y3="-1.061603"
                                 z3="-1.705534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.854793"
                                 y3="0.204417"
                                 z3="-1.289694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.429215"
                                 y3="0.61201"
                                 z3="-2.287727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.499006"
                                 y3="-0.143805"
                                 z3="-0.961181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.125177"
                                 y3="1.570174"
                                 z3="-1.039986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 N 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.19209999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13N3S/c1-2-5-14-7-3-4-8-9(6-7)13-10(11)12-8/h3-4,6,13H,2,5,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,12,11,9,8,7,6,5,13,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:27SNN2NC3C3C3C3CCC3C3C3CHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1;s5s7;s1;s9;s6;s7s11;s2s3s4;s10;s8;s9;s9;s10;s10;s2;s11;s12;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 5.394686 0.000000 6.066242 2.294916 0.000000 7.697171 2.440279 2.410522 0.000000 4.111526 1.412205 2.346707 3.585783 0.000000 4.670434 2.255633 1.414391 3.527698 1.438238 0.000000 1.846661 3.781044 4.221204 5.952364 2.402377 2.824296 0.000000 2.820741 2.578397 3.682672 4.935601 1.405075 2.497781 1.416612 0.000000 1.911484 6.138547 6.698965 8.345395 4.906857 5.356937 2.874011 3.758229 0.000000 2.825143 7.582985 8.224761 9.842979 6.374352 6.868469 4.263414 5.140803 1.537525 0.000000 4.164742 3.596125 2.560965 4.878770 2.460852 1.412228 2.473503 2.895005 4.786985 6.241385 0.000000 2.834989 4.168064 3.789790 5.927358 2.787728 2.425530 1.423311 2.475102 3.552613 4.938003 1.413041 0.000000 6.361363 1.404825 1.345877 1.378633 2.263825 2.185308 4.590615 3.652592 7.037577 8.541816 3.573717 4.558188 0.000000 4.246622 8.493373 9.052858 10.642513 7.348233 7.769062 5.422387 6.230974 2.551248 1.546361 7.139146 5.953399 9.386686 0.000000 2.941315 2.957862 4.548036 5.398081 2.201927 3.501572 2.183027 1.094348 3.876406 5.085129 3.989197 3.464041 4.250343 6.195473 0.000000 2.476772 6.250108 6.430728 8.278427 4.962611 5.116099 2.964770 4.030366 1.103820 2.196920 4.342055 3.180555 6.956366 2.827363 4.413883 0.000000 2.479393 5.681573 6.469631 7.882209 4.603937 5.221621 3.022327 3.512487 1.103816 2.198529 4.912953 3.870291 6.646057 2.833750 3.483890 1.797657 0.000000 2.967176 8.112870 8.579520 10.352067 6.821855 7.186504 4.528871 5.596646 2.172109 1.107305 6.393145 5.024811 9.010582 2.185207 5.643151 2.535938 3.102765 0.000000 2.977011 7.694030 8.613523 10.046806 6.574305 7.266508 4.572669 5.246594 2.174041 1.107522 6.794518 5.487844 8.781263 2.184970 4.964726 3.103274 2.536816 1.777633 0.000000 5.736896 1.017611 3.268572 2.781150 2.172084 3.246180 4.325473 2.966258 6.485327 7.850338 4.539494 4.949789 2.175495 8.759495 2.971021 6.744466 5.926367 8.452370 7.828281 0.000000 5.025625 4.434986 2.876581 5.287081 3.458493 2.180292 3.469280 3.988933 5.533899 6.933870 1.093941 2.190968 4.113181 7.743643 5.083112 4.922396 5.743651 6.990243 7.589101 5.425053 0.000000 2.933982 5.261526 4.717022 6.949642 3.882194 3.423022 2.172628 3.452407 3.499625 4.695869 2.177068 1.095023 5.593999 5.679758 4.347834 2.935810 4.084632 4.573144 5.379667 6.041114 2.528017 0.000000 4.587514 8.645688 8.930426 10.662890 7.457715 7.679039 5.540546 6.467889 2.819545 2.201542 6.921846 5.810525 9.399238 1.105973 6.609214 2.646208 3.203966 2.548384 3.110902 9.021800 7.390633 5.418349 0.000000 5.022873 9.511733 10.120940 11.702226 8.365991 8.817522 6.373755 7.194133 3.513756 2.197834 8.161595 6.928640 10.442964 1.105246 7.088439 3.839817 3.844240 2.527992 2.525291 9.740327 8.754182 6.589339 1.787221 0.000000 4.592896 8.247498 8.958605 10.360331 7.226714 7.750070 5.573715 6.162509 2.818629 2.202555 7.292194 6.214164 9.173781 1.106091 6.034228 3.193425 2.652293 3.111810 2.551863 8.432604 7.958369 6.115232 1.787447 1.787309 0.000000 8.388507 3.332986 2.612155 1.015828 4.311763 3.944355 6.588669 5.704844 9.001784 10.522423 5.173012 6.367208 2.052448 11.287001 6.270582 8.831619 8.586364 10.989383 10.800519 3.779157 5.379165 7.324462 11.225193 12.363071 11.034355 0.000000 8.100942 2.706866 3.330528 1.014194 4.046919 4.287678 6.449127 5.285032 8.762439 10.219989 5.683438 6.611663 2.110306 11.021282 5.556278 8.803325 8.217714 10.789314 10.327713 2.663189 6.189823 7.670234 11.125265 12.060155 10.670995 1.756042 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H13N3S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.246243"
                                 y3="0.089036"
                                 z3="-1.253457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.881988"
                                 y3="-1.229899"
                                 z3="-0.221815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="3.477695"
                                 y3="0.821385"
                                 z3="0.617236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="5.179248"
                                 y3="-0.883553"
                                 z3="0.524914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.71412"
                                 y3="-0.438266"
                                 z3="-0.282828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.112706"
                                 y3="0.838008"
                                 z3="0.247061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.524426"
                                 y3="0.356353"
                                 z3="-0.641866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.408801"
                                 y3="-0.705883"
                                 z3="-0.728653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.138146"
                                 y3="-0.210139"
                                 z3="0.410507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.644591"
                                 y3="-0.389742"
                                 z3="0.160804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.165966"
                                 y3="1.883196"
                                 z3="0.322263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.148258"
                                 y3="1.630549"
                                 z3="-0.131244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.895641"
                                 y3="-0.423388"
                                 z3="0.321861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.417206"
                                 y3="-0.624786"
                                 z3="1.479536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.102635"
                                 y3="-1.676973"
                                 z3="-1.129706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.936156"
                                 y3="0.66291"
                                 z3="1.055025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.692133"
                                 y3="-1.108597"
                                 z3="0.871219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.041341"
                                 y3="0.508764"
                                 z3="-0.350469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.806069"
                                 y3="-1.244608"
                                 z3="-0.524566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.963878"
                                 y3="-2.198505"
                                 z3="-0.522861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.453821"
                                 y3="2.86328"
                                 z3="0.713775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.897827"
                                 y3="2.428401"
                                 z3="-0.105679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.296893"
                                 y3="0.230922"
                                 z3="2.169801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.497533"
                                 y3="-0.754053"
                                 z3="1.28524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.055194"
                                 y3="-1.531835"
                                 z3="1.998813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.849104"
                                 y3="-0.230875"
                                 z3="0.921414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.473428"
                                 y3="-1.824358"
                                 z3="0.286306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 N 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">194.19209999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13N3S/c1-2-5-14-7-3-4-8-9(6-7)13-10(11)12-8/h3-4,6,13H,2,5,11H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,12,11,9,8,7,6,5,13,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:27SNN2NC3C3C3C3CCC3C3C3CHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1;s5s7;s1;s9;s6;s7s11;s2s3s4;s10;s8;s9;s9;s10;s10;s2;s11;s12;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.7126620 0.2296063 0.2239279</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= 6555 NPrTT= 32717 LenC2= 5744 LenP2D= 18716.</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= 174 RedAO= T EigKep= 5.70D-04 NBF= 174</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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= 166 168 168 168 168 MxSgAt= 27 MxSgA2= 27.</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">-950.091300447747</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.107801919791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016501472044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.318130751107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.210328831316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.300723384405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.017407366702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.376129362383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075405977978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.378186942388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002057580005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.378356265580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169323191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.378436766669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080501089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.378441649436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004882767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.378555873670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114224234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.378556175679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000302008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.378556137509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000038170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.378556234110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.378556238287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.378556238533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.378556238552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-950.378556238549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-950.378556239</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.465432503196e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.054236854431e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.245722402357e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=118699333.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111808 IEndB=      111808 NGot=   939524096 MDV=   823504364</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   823504364 LenY=   823473647</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  15225 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 939523648 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=118595613.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 7.79D-15 1.19D-09 XBig12= 4.66D+02 1.39D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 7.79D-15 1.19D-09 XBig12= 8.53D+01 1.51D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 7.79D-15 1.19D-09 XBig12= 5.51D-01 1.16D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 7.79D-15 1.19D-09 XBig12= 2.01D-04 1.40D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 7.79D-15 1.19D-09 XBig12= 2.85D-08 2.04D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 7.79D-15 1.19D-09 XBig12= 3.63D-12 1.83D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.79D-15 1.19D-09 XBig12= 7.59D-16 3.99D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 390 with 84 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 154.98 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">243.568 -11.914 127.623 11.188 9.562 93.752</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">396.686 -33.504 264.954 37.800 33.486 163.081</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">PT1099.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jul  7 17:06:04 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-88.06233 -14.05290 -14.03010 -13.97702 -10.00825 -9.94243 -9.92426 -9.92176 -9.91218 -9.90769 -9.89659 -9.89622 -9.89504 -9.88405 -7.66332 -5.68679 -5.68215 -5.67191 -0.94341 -0.84579 -0.80509 -0.76599 -0.72123 -0.68206 -0.67089 -0.63649 -0.58500 -0.56966 -0.56435 -0.53992 -0.51717 -0.50290 -0.48399 -0.44796 -0.43020 -0.41260 -0.40226 -0.39649 -0.38323 -0.38040 -0.37173 -0.34562 -0.34267 -0.32249 -0.31247 -0.30257 -0.29288 -0.28687 -0.27640 -0.26952 -0.24330 -0.21734 -0.19982 -0.18219 -0.17306</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="119">-0.03735 -0.01794 0.02216 0.02716 0.03374 0.04272 0.06335 0.09116 0.09930 0.10454 0.12222 0.12765 0.13125 0.14674 0.15307 0.15887 0.17092 0.17279 0.17454 0.18397 0.18950 0.19505 0.20736 0.21675 0.22272 0.22715 0.24716 0.26419 0.26970 0.27577 0.27888 0.29048 0.29577 0.30390 0.31633 0.32164 0.32863 0.32940 0.33460 0.34441 0.36283 0.37145 0.38354 0.39418 0.39972 0.40578 0.40814 0.41889 0.42296 0.42646 0.43965 0.44614 0.45181 0.46064 0.47067 0.49754 0.50577 0.52166 0.54383 0.55909 0.57389 0.59459 0.59963 0.62705 0.63948 0.64766 0.66008 0.68840 0.71800 0.75452 0.77384 0.79088 0.80534 0.82579 0.84782 0.88039 0.90028 0.90572 0.92177 0.93664 0.96049 0.96548 0.98635 1.01564 1.03068 1.05258 1.05693 1.07230 1.08760 1.09988 1.10299 1.13377 1.15061 1.19622 1.21280 1.29353 1.34270 1.37001 1.43905 1.44722 1.48362 5.16816 5.20074 5.27969 7.47190 22.30901 22.45301 22.50500 22.55494 22.59085 22.61512 22.65175 22.65702 22.69765 22.78709 31.44315 31.48890 31.56963 191.72177</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">S N N N C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">0.159508 -0.481068 -0.101666 -0.610130 0.343978 0.033387 -0.180148 -0.390299 -0.619664 -0.330713 -0.322298 -0.216284 0.106102 -0.671328 0.257796 0.253228 0.250524 0.214150 0.211939 0.303572 0.244618 0.245646 0.211325 0.220450 0.209623 0.343871 0.313882</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">S N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.159508 -0.177496 -0.101666 0.047623 0.343978 0.033387 -0.180148 -0.132503 -0.115912 0.095375 -0.077680 0.029362 0.106102 -0.029930</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">1.04810945e+00 -1.73577087e+00 3.88241619e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.43567715e+02 -1.19143668e+01 1.27623269e+02 1.11875574e+01 9.56240077e+00 9.37516769e+01</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">-10.5544 -5.2574 -0.0013 -0.0006 0.0006 3.0875 11.7287 38.1665 46.0567</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="75">8.1004 38.1528 46.0370 93.4619 109.1390 120.0318 187.6871 190.5149 218.2145 219.9019 272.9592 310.2907 325.8886 370.7585 394.3784 429.4349 441.8466 488.2807 529.0275 551.0652 609.0807 680.5402 686.1207 687.6549 695.2387 747.6189 757.4766 827.8128 833.8054 854.4032 870.7871 897.1949 900.3419 950.6576 962.9590 1032.6517 1038.8987 1047.8702 1053.0024 1104.8647 1118.9552 1206.3461 1211.5492 1223.6570 1241.8551 1269.2409 1282.7779 1289.7026 1333.1051 1367.9542 1384.7969 1402.9851 1448.9716 1454.7237 1458.3707 1475.0789 1476.0211 1486.2329 1567.2943 1582.8892 1620.8771 1651.3349 2975.3043 2986.5666 3012.6601 3033.5234 3071.7018 3076.1599 3091.7092 3143.5377 3151.9099 3169.5954 3578.1098 3600.5362 3725.4966</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">4.4294 1.6686 3.9527 2.6746 4.8124 1.2079 4.7179 4.8755 1.3558 2.5109 4.6358 3.8458 3.8493 6.0819 6.9490 2.0883 1.4121 3.5198 1.1939 6.2252 4.1767 8.0277 6.2955 8.2013 5.1716 1.0799 4.0398 1.5030 4.8787 1.1834 1.4465 2.7633 2.7549 1.3388 3.2912 2.2264 1.1851 2.6366 2.0123 2.1569 1.5140 3.2182 1.4382 1.3354 1.2254 4.6664 1.1056 1.4266 1.4487 4.4563 1.2041 4.7752 2.9163 1.0963 5.9909 1.0479 1.0462 1.0813 3.1499 2.8856 2.8036 3.6616 1.0350 1.0599 1.0563 1.1014 1.1022 1.0994 1.1083 1.0884 1.0930 1.0967 1.0454 1.0808 1.1050</array>
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               <property dictRef="cc:thermochemistry">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-950.206898</scalar>
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               </property>
               <property>
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                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">194.19209999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H13N3S/c1-2-5-14-7-3-4-8-9(6-7)13-10(11)12-8/h3-4,6,13H,2,5,11H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,10,12,11,9,8,7,6,5,13,4,3,2,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:27SNN2NC3C3C3C3CCC3C3C3CHHHHHHHHHHHHH/rB:;;;s2;s3s5;s1;s5s7;s1;s9;s6;s7s11;s2s3s4;s10;s8;s9;s9;s10;s10;s2;s11;s12;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
