<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000056621</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-May-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="2.5224"
                        y3="-1.7044"
                        z3="0.5987"/>
                  <atom elementType="S"
                        id="a2"
                        x3="5.1253"
                        y3="-0.1283"
                        z3="0.4963"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.0507"
                        y3="-1.5447"
                        z3="-0.0925"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.2809"
                        y3="0.4357"
                        z3="0.0099"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.4616"
                        y3="-1.4465"
                        z3="-0.0464"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.3959"
                        y3="0.2705"
                        z3="-0.5828"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.7229"
                        y3="0.6332"
                        z3="-0.4319"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.2532"
                        y3="-0.9300"
                        z3="-0.0465"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.5948"
                        y3="0.8265"
                        z3="0.0487"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.3118"
                        y3="-0.3663"
                        z3="0.0125"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.1991"
                        y3="2.0825"
                        z3="0.1106"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.7159"
                        y3="-0.3222"
                        z3="0.0389"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.2033"
                        y3="-0.9018"
                        z3="-0.0883"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.0389"
                        y3="-3.0195"
                        z3="-0.2753"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.5974"
                        y3="2.1076"
                        z3="0.1361"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.3443"
                        y3="0.9278"
                        z3="0.1009"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.4201"
                        y3="-0.3071"
                        z3="0.1694"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.4965"
                        y3="1.5245"
                        z3="-0.1771"/>
                  <atom elementType="C"
                        id="a19"
                        x3="6.9622"
                        y3="1.8627"
                        z3="0.0187"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.4851"
                        y3="1.0589"
                        z3="0.0238"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.6172"
                        y3="2.9968"
                        z3="0.1378"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.3052"
                        y3="-1.2333"
                        z3="0.0119"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.7243"
                        y3="-3.3291"
                        z3="-0.9992"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.9935"
                        y3="-3.3880"
                        z3="-0.6697"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.1365"
                        y3="-3.5208"
                        z3="0.6830"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.1120"
                        y3="3.0642"
                        z3="0.1842"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.4298"
                        y3="0.9794"
                        z3="0.1220"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.2537"
                        y3="1.5421"
                        z3="-1.2444"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.8754"
                        y3="2.2690"
                        z3="0.3312"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.2331"
                        y3="1.8758"
                        z3="1.0799"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.6119"
                        y3="1.1481"
                        z3="-0.4979"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.1733"
                        y3="2.8568"
                        z3="-0.3891"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
               </bondArray>
               <formula concise="C 12 H 13 N 5 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">278.2918999999998</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/C12H13N5S2/c1-3-18-12-16-15-11(19-12)17(2)10-13-8-6-4-5-7-9(8)14-10/h4-7,13H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,18,15,16,11,12,9,10,8,13,17,4,5,6,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:32SSNNN2N2N2C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s3s4s5;s4;s5s9;s9;s10;s1s3s6;s3;s11;s12s15;s1s2s7;s2;s18;s4;s11;s12;s14;s14;s14;s15;s16;s18;s18;s19;s19;s19;/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-20614.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=000056621.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">000056621</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">32 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="32">0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 9 9 10 11 11 12 12 14 14 14 15 15 16 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">13 17 17 18 8 13 14 8 9 20 8 10 7 13 17 10 11 12 15 21 16 22 23 24 25 16 26 27 19 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.69 1.7154 1.7454 1.8229 1.3513 1.4092 1.4861 1.3671 1.3713 1.0109 1.3142 1.3759 1.3839 1.2868 1.316 1.3922 1.3952 1.405 1.3988 1.0841 1.4004 1.0854 1.0965 1.0966 1.0956 1.3968 1.0873 1.0869 1.5169 1.0947 1.0947 1.0953 1.0953 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">13 17 8 8 13 8 8 9 8 7 6 3 3 4 4 4 10 5 5 9 9 9 15 10 10 16 1 1 3 3 3 3 23 23 24 11 11 16 12 12 15 1 1 2 2 2 2 19 19 28 18 18 18 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 2 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">17 18 13 14 14 9 20 20 10 13 17 4 5 5 10 11 11 9 12 12 15 21 21 16 22 22 3 6 6 23 24 25 24 25 25 16 26 26 15 27 27 2 7 7 19 28 29 28 29 29 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">85.4051 102.8635 125.75 117.5604 116.4897 107.7736 126.9029 125.3233 105.0485 109.8994 111.7502 118.2847 129.7541 111.9612 104.3916 132.2831 123.3253 110.8251 130.012 119.1629 116.7407 121.8608 121.3985 118.5068 121.0478 120.4454 118.6275 118.1662 123.2063 111.5261 111.7645 110.3492 105.8765 109.6831 107.4681 121.2608 119.3224 119.4168 121.0035 119.4299 119.5666 123.2179 114.7791 122.0029 110.5621 109.2428 109.2422 109.668 109.6727 108.4165 111.5125 111.5193 109.9138 108.5459 107.5942 107.5955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">17 17 13 13 18 18 17 17 17 13 13 14 14 8 8 14 14 8 8 8 13 13 13 9 9 20 20 8 8 20 20 10 10 8 8 13 7 7 6 6 4 4 11 11 4 4 10 10 5 5 9 9 9 9 21 21 10 10 22 22 11 11 26 26 2 2 2 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">13 13 17 17 17 17 18 18 18 8 8 8 8 13 13 13 13 14 14 14 14 14 14 8 8 8 8 9 9 9 9 8 8 10 10 7 13 13 17 17 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">3 6 2 7 1 7 19 28 29 4 5 4 5 1 6 1 6 23 24 25 23 24 25 3 5 3 5 10 11 10 11 3 4 9 12 17 1 3 1 2 5 12 5 12 15 21 15 21 16 22 16 22 16 26 16 26 15 27 15 27 12 27 12 27 30 31 32 30 31 32 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">-179.994 -0.0102 179.9969 -0.0017 -179.9937 0.0049 -179.9978 -59.2215 59.2204 -0.0201 179.9978 -174.683 5.3349 149.9894 -29.9936 -35.297 144.72 136.7344 18.4317 -101.0935 -38.4273 -156.73 83.7448 -179.9983 -0.0132 -0.1535 179.8317 0.0084 -179.9993 -179.8395 0.1528 179.9947 0.0117 -0.0061 -179.9984 -0.0187 0.0185 -179.9985 0.0119 -179.9868 -0.0016 179.9917 -179.9947 -0.0015 -179.9906 0.0078 0.0004 179.9989 179.9968 -0.0131 0.005 179.9952 -0.0031 179.9997 179.9985 0.0013 -0.0077 179.9986 -179.9979 0.0083 0.0068 -179.9994 -179.996 -0.0022 -60.7598 60.7683 -179.9928 178.7174 -59.7546 59.4843 59.7654 -178.7065 -59.4676</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">173</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 11026 NPrTT= 55051 LenC2= 9035 LenP2D= 28118.</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= 232 RedAO= T EigKep= 6.47D-04 NBF= 232</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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 12 out of a maximum of 173</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="90">0.00168 0.00232 0.00543 0.00733 0.01099 0.01302 0.01904 0.02015 0.02053 0.02074 0.02100 0.02105 0.02115 0.02118 0.02120 0.02135 0.02142 0.02153 0.02332 0.02382 0.02712 0.04085 0.05200 0.05231 0.05492 0.05674 0.05831 0.07261 0.07508 0.11103 0.13505 0.13594 0.15645 0.15910 0.15999 0.16000 0.16000 0.16001 0.16004 0.16006 0.16029 0.16427 0.20756 0.21992 0.22031 0.22603 0.23948 0.24381 0.24596 0.24815 0.24994 0.25011 0.25085 0.25205 0.25575 0.27979 0.29072 0.30550 0.31065 0.33324 0.34065 0.34101 0.34163 0.34187 0.34209 0.34234 0.34266 0.34291 0.34523 0.35144 0.35194 0.35374 0.35552 0.39406 0.41699 0.42679 0.44264 0.44909 0.45440 0.45847 0.46072 0.46860 0.47308 0.49733 0.51022 0.53241 0.57394 0.60674 0.65492 0.78222</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.42320298D-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">0.00066703 0.00000048</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000038 0.00000025</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="163">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="163">3.47755 3.49583 3.39077 3.61385 2.66747 2.60664 2.79973 2.62818 2.65173 1.95500 2.54362 2.67249 2.65285 2.54496 2.50658 2.72271 2.66146 2.66997 2.66969 2.06857 2.66674 2.06757 2.08746 2.07861 2.08746 2.69388 2.07036 2.07029 2.89569 2.08022 2.08026 2.08666 2.08665 2.08890 1.46801 1.72602 2.12500 2.05509 2.10309 1.85937 2.11178 2.31203 1.81480 1.98173 1.98183 2.13614 2.15556 1.99149 1.83441 2.31216 2.13662 1.92472 2.26503 2.09344 2.03750 2.13022 2.11546 2.05742 2.10193 2.12384 2.11419 1.99200 2.17699 1.92637 1.86871 1.92644 1.91403 1.91386 1.91396 2.12091 2.08160 2.08067 2.12048 2.08468 2.07802 2.08592 2.00120 2.19606 1.88947 1.86264 1.86267 1.97119 1.97127 1.90026 1.95079 1.95064 1.90377 1.89372 1.88115 1.88124 3.14128 0.00000 -3.14130 0.00002 -3.14057 0.00133 -3.13927 -1.01260 1.01714 -0.00080 3.14104 3.14070 -0.00064 -3.14104 0.00020 0.00065 -3.14130 2.08339 0.00101 -2.08133 -1.05830 -3.14068 1.06017 3.14142 -0.00040 0.00114 -3.14069 0.00032 -3.14108 3.14039 -0.00101 -3.14153 0.00029 -0.00007 3.14135 0.00004 -0.00002 -3.14129 -0.00004 3.14126 -0.00016 3.14158 3.14127 -0.00018 3.14152 -0.00030 0.00015 3.14152 -3.14131 0.00028 0.00010 -3.14149 -0.00006 3.14151 -3.14142 0.00015 -0.00001 -3.14158 3.14158 0.00001 -0.00002 3.14155 -3.14159 -0.00002 -1.06241 1.06392 -3.14083 -3.12095 -0.99462 1.08382 0.99621 3.12255 -1.08221</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="163">0.00005 0.00000 -0.00003 0.00003 -0.00002 -0.00001 -0.00001 0.00005 -0.00002 0.00006 -0.00004 -0.00001 -0.00007 -0.00011 -0.00005 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="163">0.00018 0.00005 -0.00001 0.00011 0.00005 -0.00007 0.00001 -0.00009 -0.00004 0.00008 0.00000 -0.00001 -0.00006 -0.00005 -0.00014 -0.00005 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00005 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00006 0.00000 0.00000 -0.00005 0.00005 0.00001 -0.00015 0.00014 -0.00004 0.00000 0.00006 -0.00006 0.00004 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00002 -0.00001 0.00004 0.00004 0.00007 0.00000 -0.00013 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00006 0.00002 0.00004 0.00000 -0.00006 -0.00007 0.00002 0.00002 0.00008 -0.00002 0.00002 0.00003 0.00001 -0.00002 -0.00002 0.00004 -0.00003 -0.00001 -0.00002 -0.00030 -0.00029 -0.00021 -0.00022 -0.00020 0.00014 0.00004 0.00015 0.00005 -0.00003 0.00005 -0.00004 0.00005 0.00056 0.00047 0.00058 0.00057 0.00048 0.00059 -0.00003 0.00006 -0.00017 -0.00008 -0.00003 -0.00023 0.00013 -0.00007 0.00004 -0.00006 0.00003 0.00013 -0.00008 0.00007 -0.00001 0.00006 0.00005 0.00000 -0.00008 0.00017 0.00009 0.00013 0.00013 -0.00010 -0.00009 -0.00012 -0.00009 -0.00002 0.00001 0.00005 0.00004 0.00004 0.00004 -0.00003 -0.00001 -0.00006 -0.00005 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 0.00006 0.00007 0.00008 -0.00007 -0.00007 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="163">0.00005 0.00004 -0.00009 0.00009 -0.00004 0.00001 -0.00004 0.00013 -0.00001 0.00009 -0.00004 -0.00002 -0.00011 -0.00011 -0.00002 0.00002 0.00005 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00004 0.00000 0.00004 0.00001 0.00002 -0.00001 0.00002 0.00001 0.00003 0.00002 0.00003 -0.00007 -0.00009 -0.00002 0.00003 -0.00001 -0.00008 0.00006 0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00005 0.00003 -0.00001 -0.00002 0.00003 -0.00003 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00010 0.00005 0.00006 0.00006 -0.00005 -0.00006 -0.00008 0.00003 0.00010 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00014 0.00001 0.00013 -0.00002 -0.00003 0.00002 0.00003 -0.00001 0.00001 0.00007 0.00002 -0.00004 -0.00003 -0.00001 -0.00002 0.00003 -0.00012 -0.00004 0.00005 -0.00064 -0.00074 0.00039 0.00040 0.00041 -0.00021 -0.00029 0.00013 0.00006 -0.00015 0.00001 -0.00051 -0.00034 -0.00144 -0.00134 -0.00140 -0.00109 -0.00100 -0.00106 0.00030 0.00037 -0.00031 -0.00024 -0.00028 -0.00031 0.00043 0.00040 -0.00021 -0.00027 0.00008 0.00017 -0.00013 0.00017 0.00001 0.00003 0.00012 0.00013 0.00005 0.00016 0.00008 -0.00007 0.00013 -0.00011 0.00010 -0.00009 -0.00016 0.00000 -0.00007 0.00006 0.00006 -0.00014 -0.00014 -0.00005 -0.00007 0.00002 0.00000 0.00002 0.00004 0.00002 0.00004 -0.00012 -0.00010 -0.00012 -0.00009 -0.00006 -0.00009 -0.00012 -0.00009 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="163">0.00023 0.00009 -0.00010 0.00020 0.00001 -0.00006 -0.00004 0.00004 -0.00006 0.00017 -0.00005 -0.00002 -0.00017 -0.00016 -0.00016 -0.00003 0.00004 0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00006 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00013 -0.00008 -0.00002 -0.00002 0.00004 -0.00007 -0.00009 0.00016 -0.00007 0.00001 0.00007 -0.00008 0.00001 0.00008 0.00003 -0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00001 -0.00005 0.00002 0.00003 0.00005 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00020 0.00003 0.00017 -0.00003 -0.00008 -0.00005 0.00005 0.00001 0.00009 0.00005 0.00004 -0.00001 -0.00002 -0.00003 -0.00004 0.00007 -0.00015 -0.00005 0.00003 -0.00094 -0.00103 0.00018 0.00017 0.00021 -0.00008 -0.00025 0.00028 0.00011 -0.00018 0.00007 -0.00055 -0.00030 -0.00087 -0.00087 -0.00082 -0.00052 -0.00052 -0.00047 0.00027 0.00042 -0.00048 -0.00032 -0.00031 -0.00054 0.00056 0.00033 -0.00017 -0.00033 0.00011 0.00029 -0.00021 0.00023 0.00000 0.00009 0.00017 0.00013 -0.00003 0.00033 0.00017 0.00005 0.00026 -0.00021 0.00000 -0.00021 -0.00025 -0.00002 -0.00006 0.00011 0.00011 -0.00010 -0.00010 -0.00008 -0.00009 -0.00004 -0.00005 0.00004 0.00004 0.00004 0.00004 -0.00012 -0.00009 -0.00011 -0.00003 0.00001 -0.00002 -0.00020 -0.00016 -0.00018</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="163">3.47779 3.49592 3.39068 3.61405 2.66748 2.60658 2.79969 2.62822 2.65167 1.95518 2.54357 2.67247 2.65268 2.54480 2.50642 2.72268 2.66150 2.66999 2.66966 2.06858 2.66673 2.06758 2.08745 2.07862 2.08746 2.69390 2.07036 2.07030 2.89563 2.08023 2.08025 2.08668 2.08665 2.08892 1.46788 1.72594 2.12497 2.05508 2.10313 1.85930 2.11169 2.31220 1.81473 1.98174 1.98190 2.13605 2.15557 1.99156 1.83443 2.31215 2.13661 1.92476 2.26499 2.09344 2.03751 2.13018 2.11549 2.05742 2.10193 2.12384 2.11413 1.99203 2.17702 1.92641 1.86870 1.92642 1.91402 1.91389 1.91393 2.12091 2.08159 2.08068 2.12048 2.08467 2.07804 2.08572 2.00123 2.19623 1.88944 1.86256 1.86262 1.97124 1.97128 1.90035 1.95084 1.95068 1.90377 1.89370 1.88112 1.88120 3.14135 -0.00015 -3.14135 0.00005 -3.14150 0.00030 -3.13909 -1.01243 1.01735 -0.00088 3.14080 3.14098 -0.00053 -3.14122 0.00027 0.00010 3.14159 2.08251 0.00014 -2.08215 -1.05882 -3.14120 1.05971 -3.14150 0.00002 0.00066 -3.14101 0.00001 3.14156 3.14094 -0.00068 3.14148 -0.00004 0.00004 -3.14154 -0.00017 0.00021 -3.14128 0.00005 3.14143 -0.00003 3.14155 -3.14159 -0.00001 3.14157 -0.00004 -0.00006 3.14152 -3.14152 0.00003 0.00008 -3.14155 0.00005 -3.14156 -3.14152 0.00005 -0.00009 3.14152 3.14154 -0.00003 0.00002 -3.14159 -3.14155 0.00003 -1.06253 1.06384 -3.14094 -3.12098 -0.99461 1.08380 0.99602 3.12238 -1.08239</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">0.000112 0.000016 0.003133 0.000667</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">-9.774903e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 9 9 10 11 11 12 12 14 14 14 15 15 16 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">13 17 17 18 8 13 14 8 9 20 8 10 7 13 17 10 11 12 15 21 16 22 23 24 25 16 26 27 19 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.8402 1.8499 1.7943 1.9124 1.4116 1.3794 1.4816 1.3908 1.4032 1.0345 1.346 1.4142 1.4038 1.3467 1.3264 1.4408 1.4084 1.4129 1.4127 1.0946 1.4112 1.0941 1.1046 1.1 1.1046 1.4255 1.0956 1.0956 1.5323 1.1008 1.1008 1.1042 1.1042 1.1054</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">13 17 8 8 13 8 8 9 8 7 6 3 3 4 4 4 10 5 5 9 9 9 15 10 10 16 1 1 3 3 3 3 23 23 24 11 11 16 12 12 15 1 1 2 2 2 2 19 19 28 18 18 18 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 2 3 3 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">17 18 13 14 14 9 20 20 10 13 17 4 5 5 10 11 11 9 12 12 15 21 21 16 22 22 3 6 6 23 24 25 24 25 25 16 26 26 15 27 27 2 7 7 19 28 29 28 29 29 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">84.1107 98.8939 121.7534 117.7482 120.4984 106.534 120.9961 132.4698 103.9802 113.5449 113.5505 122.3915 123.5048 114.1037 105.1037 132.477 122.4193 110.2784 129.7765 119.945 116.7403 122.0525 121.2072 117.8813 120.4314 121.6873 121.134 114.1335 124.7325 110.3728 107.069 110.377 109.6659 109.6558 109.662 121.5193 119.267 119.2138 121.4948 119.4436 119.0616 119.5145 114.6605 125.825 108.2587 106.7215 106.723 112.9408 112.9453 108.8771 111.7722 111.7634 109.0781 108.5022 107.7818 107.787</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">17 17 13 13 18 18 17 17 17 13 13 14 14 8 8 14 14 8 8 8 13 13 13 9 9 20 20 8 8 20 20 10 10 8 8 13 7 7 6 6 4 4 11 11 4 4 10 10 5 5 9 9 9 9 21 21 10 10 22 22 11 11 26 26 2 2 2 28 28 28 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">13 13 17 17 17 17 18 18 18 8 8 8 8 13 13 13 13 14 14 14 14 14 14 8 8 8 8 9 9 9 9 8 8 10 10 7 13 13 17 17 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">3 6 2 7 1 7 19 28 29 4 5 4 5 1 6 1 6 23 24 25 23 24 25 3 5 3 5 10 11 10 11 3 4 9 12 17 1 3 1 2 5 12 5 12 15 21 15 21 16 22 16 22 16 26 16 26 15 27 15 27 12 27 12 27 30 31 32 30 31 32 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">179.9819 0.0 -179.983 0.0013 -179.9413 0.0762 -179.867 -58.018 58.2778 -0.0458 179.9686 179.9488 -0.0368 -179.9683 0.0115 0.0372 180.017 119.3693 0.0579 -119.2513 -60.636 -179.9475 60.7434 -180.0099 -0.023 0.0652 -179.948 0.0182 180.0293 179.931 -0.0579 180.0035 0.0168 -0.0043 -180.0137 0.0024 -0.0013 -179.9824 -0.0024 179.9808 -0.009 179.9994 -180.0187 -0.0103 179.9961 -0.0171 0.0088 179.9956 -179.9841 0.0161 0.0058 -179.994 -0.0032 -180.0045 -179.9902 0.0086 -0.0004 180.0009 179.9994 0.0007 -0.0009 -180.0022 -179.9996 -0.001 -60.8715 60.9584 -179.9561 -178.8172 -56.9873 62.0982 57.0788 178.9087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.5224"
                                 y3="-1.7044"
                                 z3="0.5987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="5.1253"
                                 y3="-0.1283"
                                 z3="0.4963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.0507"
                                 y3="-1.5447"
                                 z3="-0.0925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.2809"
                                 y3="0.4357"
                                 z3="0.0099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.4616"
                                 y3="-1.4465"
                                 z3="-0.0464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.3959"
                                 y3="0.2705"
                                 z3="-0.5828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.7229"
                                 y3="0.6332"
                                 z3="-0.4319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.2532"
                                 y3="-0.9300"
                                 z3="-0.0465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.5948"
                                 y3="0.8265"
                                 z3="0.0487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.3118"
                                 y3="-0.3663"
                                 z3="0.0125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.1991"
                                 y3="2.0825"
                                 z3="0.1106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.7159"
                                 y3="-0.3222"
                                 z3="0.0389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.2033"
                                 y3="-0.9018"
                                 z3="-0.0883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.0389"
                                 y3="-3.0195"
                                 z3="-0.2753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.5974"
                                 y3="2.1076"
                                 z3="0.1361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.3443"
                                 y3="0.9278"
                                 z3="0.1009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.4201"
                                 y3="-0.3071"
                                 z3="0.1694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.4965"
                                 y3="1.5245"
                                 z3="-0.1771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.9622"
                                 y3="1.8627"
                                 z3="0.0187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.4851"
                                 y3="1.0589"
                                 z3="0.0238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.6172"
                                 y3="2.9968"
                                 z3="0.1378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.3052"
                                 y3="-1.2333"
                                 z3="0.0119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.7243"
                                 y3="-3.3291"
                                 z3="-0.9992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.9935"
                                 y3="-3.3880"
                                 z3="-0.6697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.1365"
                                 y3="-3.5208"
                                 z3="0.6830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.1120"
                                 y3="3.0642"
                                 z3="0.1842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.4298"
                                 y3="0.9794"
                                 z3="0.1220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.2537"
                                 y3="1.5421"
                                 z3="-1.2444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.8754"
                                 y3="2.2690"
                                 z3="0.3312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.2331"
                                 y3="1.8758"
                                 z3="1.0799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.6119"
                                 y3="1.1481"
                                 z3="-0.4979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.1733"
                                 y3="2.8568"
                                 z3="-0.3891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 13 N 5 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">278.2918999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
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                              <property dictRef="g:atomicType">
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                           <atom elementType="N"
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                                 y3="-1.643416"
                                 z3="-0.052695">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-1.262572"
                                 y3="0.49204"
                                 z3="-0.027495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.472847"
                                 y3="-1.459902"
                                 z3="-0.041826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.380376"
                                 y3="0.302295"
                                 z3="-0.040647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.735024"
                                 y3="0.670605"
                                 z3="-0.043253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.24944"
                                 y3="-0.898604"
                                 z3="-0.041086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.611486"
                                 y3="0.878595"
                                 z3="-0.019062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.355627"
                                 y3="-0.355124"
                                 z3="-0.028063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.239549"
                                 y3="2.139103"
                                 z3="-0.005142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.768218"
                                 y3="-0.326778"
                                 z3="-0.022771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.185123"
                                 y3="-1.03016"
                                 z3="-0.052149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.156411"
                                 y3="-3.121119"
                                 z3="-0.065529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.652263"
                                 y3="2.145374"
                                 z3="-0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.402937"
                                 y3="0.933524"
                                 z3="-0.00874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.565418"
                                 y3="-0.363642"
                                 z3="-0.056599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.555942"
                                 y3="1.63021"
                                 z3="-0.045306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.053072"
                                 y3="1.956694"
                                 z3="-0.052443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.380841"
                                 y3="1.033173"
                                 z3="-0.026436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.668199"
                                 y3="3.07278"
                                 z3="0.001713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.341237"
                                 y3="-1.258812"
                                 z3="-0.029434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.318937"
                                 y3="-3.532879"
                                 z3="-0.973668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.228309"
                                 y3="-3.367954"
                                 z3="-0.064408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.324473"
                                 y3="-3.549037"
                                 z3="0.832164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.18359"
                                 y3="3.103435"
                                 z3="0.010762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.497254"
                                 y3="0.985358"
                                 z3="-0.004346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.029182"
                                 y3="2.012497"
                                 z3="-0.933089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.041793"
                                 y3="1.993406"
                                 z3="0.857777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.565909"
                                 y3="1.546723"
                                 z3="0.835368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.55275"
                                 y3="1.567139"
                                 z3="-0.956788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.183571"
                                 y3="3.054299"
                                 z3="-0.040841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 13 N 5 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">278.2918999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13N5S2/c1-3-18-12-16-15-11(19-12)17(2)10-13-8-6-4-5-7-9(8)14-10/h4-7,13H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,18,15,16,11,12,9,10,8,13,17,4,5,6,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:32SSNNN2N2N2C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s3s4s5;s4;s5s9;s9;s10;s1s3s6;s3;s11;s12s15;s1s2s7;s2;s18;s4;s11;s12;s14;s14;s14;s15;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 3.148377 0.000000 2.813193 5.579059 0.000000 4.722701 6.663953 2.455626 0.000000 5.240389 7.919880 2.429384 2.296747 0.000000 2.688266 4.018272 2.415189 2.649783 4.237059 0.000000 2.688720 2.786594 3.621260 4.001613 5.626809 1.403826 0.000000 4.141358 6.636521 1.411563 1.390773 1.346023 2.891037 4.282333 0.000000 6.083269 8.051577 3.594536 1.403234 2.342714 4.033305 5.350609 2.239217 0.000000 6.316253 8.713467 3.547484 2.258000 1.414222 4.781431 6.176437 2.175215 1.440794 0.000000 7.280978 8.928748 4.947748 2.573277 3.679948 4.971804 6.152516 3.631734 1.408382 2.497032 0.000000 7.694198 10.125819 4.898161 3.600005 2.559895 6.180717 7.569269 3.564985 2.470714 1.412886 2.901329 0.000000 1.840242 4.240635 1.379372 2.882518 3.683141 1.346734 2.301059 2.438140 4.249550 4.590714 5.442808 5.994821 0.000000 3.097193 6.206512 1.481555 3.778883 2.850627 3.752613 4.768445 2.476869 4.693321 4.229316 6.097485 5.392489 2.484352 0.000000 8.482302 10.297532 5.961089 3.771508 4.213029 6.308036 7.533181 4.565817 2.402053 2.816831 1.412737 2.474974 6.645434 6.924805 0.000000 8.659361 10.827735 5.940699 4.163878 3.783519 6.812695 8.142280 4.539744 2.792010 2.419187 2.476628 1.411179 6.874625 6.630942 1.425541 0.000000 1.849916 1.794321 3.835645 4.903318 6.136990 2.284324 1.326424 4.844511 6.300691 6.921109 7.250790 8.333786 2.471856 4.632037 8.592359 9.061806 0.000000 4.610053 1.912367 6.492154 6.912878 8.602921 4.381635 2.979669 7.260038 8.201981 9.130055 8.810292 10.508025 5.116803 7.430109 10.221296 10.981063 2.817403 0.000000 5.866949 2.800251 7.963698 8.443682 10.120097 5.909031 4.505513 8.779781 9.724561 10.662368 10.294345 12.039851 6.584385 8.818220 11.706972 12.498038 4.188998 1.532331 0.000000 4.363085 5.884829 2.697034 1.034542 3.254558 1.906900 3.136933 2.118123 2.236007 3.282792 3.065248 4.593317 2.590414 4.160534 4.413925 5.023116 4.186282 5.966758 7.491103 0.000000 7.425925 8.694813 5.394274 2.938854 4.537099 4.905950 5.913314 4.217417 2.195017 3.496280 1.094642 3.995957 5.628953 6.684160 2.190113 3.472077 7.118313 8.349834 9.785279 3.064767 0.000000 8.114595 10.744099 5.304821 4.438580 2.875457 6.900527 8.303543 4.107638 3.467009 2.181583 3.995436 1.094113 6.530404 5.509257 3.473331 2.193301 8.951568 11.273651 12.804644 5.464315 5.090068 0.000000 2.994145 6.070255 2.134173 4.426781 3.599947 4.087266 4.936844 3.204516 5.381427 4.949213 6.765519 6.087892 2.804119 1.104635 7.609419 7.322546 4.628684 7.412528 8.736856 4.715482 7.314991 6.172562 0.000000 4.189439 7.277208 2.088438 3.860323 2.278167 4.502947 5.658482 2.469550 4.466365 3.688353 5.863129 4.667060 3.360072 1.099951 6.490330 5.994442 5.657364 8.426629 9.845470 4.482139 6.600055 4.622325 1.802199 0.000000 2.996395 6.072420 2.134226 4.425837 3.599075 4.087725 4.937863 3.203836 5.380369 4.948152 6.764487 6.086820 2.804901 1.104635 7.608341 7.321455 4.630374 7.413692 8.738973 4.715010 7.313973 6.171528 1.805913 1.802156 0.000000 9.433011 11.068382 6.991850 4.711181 5.308007 7.136853 8.284082 5.612178 3.400959 3.912108 2.170134 3.455433 7.592830 8.001464 1.095585 2.181057 9.411179 10.840253 12.290439 5.230083 2.515593 4.365280 8.676841 7.584773 8.675762 0.000000 9.711236 11.921236 6.962353 5.257927 4.709200 7.907272 9.237724 5.575860 3.887262 3.415740 3.455976 2.170624 7.942513 7.554680 2.179369 1.095553 10.152827 12.070504 13.585181 6.116640 4.361081 2.524540 8.234957 6.834963 8.233861 2.492427 0.000000 4.716336 2.465829 6.320065 6.535906 8.314586 4.127351 2.802792 6.977914 7.778238 8.759550 8.321600 10.113849 4.981025 7.348269 9.727206 10.528424 2.925214 1.100808 2.207890 5.572203 7.826093 10.911629 7.275937 8.298196 7.495403 10.314151 11.609320 0.000000 4.717826 2.465864 6.323460 6.540858 8.318920 4.131948 2.807640 6.982213 7.783594 8.764529 8.327454 10.119038 4.984358 7.350659 9.733126 10.534068 2.927703 1.100827 2.207961 5.577530 7.832106 10.916565 7.496626 8.301132 7.278217 10.320274 11.615035 1.791012 0.000000 6.069239 2.998945 8.305073 8.933027 10.515982 6.369994 4.987686 9.190113 10.235029 11.119464 10.854275 12.505083 6.938476 9.068330 12.261325 13.010746 4.522061 2.196025 1.104213 8.009824 10.380790 13.236817 9.032917 10.114441 8.854670 12.870627 14.099391 3.127198 2.563433 0.000000 6.068579 2.999635 8.302611 8.929128 10.512503 6.366894 4.984858 9.186781 10.230597 11.115319 10.849262 12.500623 6.936210 9.066712 12.256100 13.005772 4.520738 2.195910 1.104206 8.005781 10.375620 13.232569 8.850906 10.112293 9.034578 12.865096 14.094263 2.562674 3.127180 1.792321 0.000000 6.744995 3.794470 8.625508 8.826249 10.659475 6.422662 5.046937 9.313491 10.033808 11.076958 10.463282 12.420840 7.257018 9.592274 11.870752 12.763969 4.977309 2.162689 1.105396 7.829781 9.851879 13.246655 9.559513 10.583270 9.561036 12.367366 13.836431 2.553987 2.553472 1.785135 1.785188 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7889518 0.1263076 0.1091062</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= 215 215 215 215 215 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 11026 NPrTT= 55051 LenC2= 8940 LenP2D= 27721.</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= 232 RedAO= T EigKep= 6.94D-04 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 216 216 216 216 216 MxSgAt= 32 MxSgA2= 32.</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">-1533.38783793806</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.73625766406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.651580274004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.59161728507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.855359621012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.72701573815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135398453079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.74128096018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014265222028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.75750014220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016219182019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.75939384641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001893704217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.75953726661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000143420191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.75956422619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026959580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.75958547098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021244798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.75958453652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000934465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.75958610069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001564172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.75958618869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.75958625930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000070615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.75958626183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.75958626220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.75958626229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.75958626232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1533.75958626</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.529990369157e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.794639865394e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.137829317961e+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=371777328.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      182870 IEndB=      182870 NGot=   939524096 MDV=   574071321</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   574071321 LenY=   574017056</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=  27028 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">1.82889655e+00 8.19465513e-02 1.97193944e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">16 16 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032633266 -0.070236821 0.039493074</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024154630 -0.026775556 0.017268792</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036425666 -0.044101713 -0.009387978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013323859 0.029819345 0.005354624</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007134205 -0.045907298 -0.002558512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003242211 0.049338499 -0.017954805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004286331 0.031986537 -0.009694979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004810416 0.029637719 -0.001409809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000596262 0.025923217 0.002398357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039161832 -0.009702628 -0.000085600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003385734 0.005436763 0.000356568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005172992 -0.007040486 -0.000234745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.095356837 -0.035331229 -0.006493496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002384494 -0.004222158 0.001700974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002353152 0.017218063 0.000616573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009827922 -0.011542714 -0.000303673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028461580 0.032295019 -0.009090111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002567156 0.024275866 -0.012159001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006540480 -0.004682392 0.003787069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010509902 0.001249645 -0.006085995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003626652 0.006586514 0.000131815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001902997 -0.006184800 -0.000156796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006303300 0.002487175 -0.001447534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006410466 0.006769114 0.002249383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001592511 -0.004614507 0.005238683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002448299 0.005308172 0.000222054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005786639 0.000099222 0.000092825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005007949 -0.000897344 -0.003736386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006120900 0.001205813 0.000936718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002784089 -0.000119654 0.005744320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004659095 -0.003751430 -0.002175697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000406447 0.005474046 -0.002616712</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.095356837</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019740834</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">-1533.80832559939</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.80834432546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018726077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.80834198182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002343640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.80834460190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002620077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.80834464790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.80834466373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.80834466483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.80834466488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.80834466486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1533.80834466</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.528244315865e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.718137816260e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.100848097843e+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=371777328.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      182870 IEndB=      182870 NGot=   939524096 MDV=   574071321</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   574071321 LenY=   574017056</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=  27028 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="232">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</array>
                     <array dataType="xsd:string" dictRef="x:label" size="232">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="232">-88.147263 -88.118728 -14.084724 -14.049877 -14.046051 -14.042522 -13.989188 -10.022146 -10.007600 -9.998404 -9.946618 -9.945844 -9.941289 -9.926619 -9.910039 -9.906718 -9.900691 -9.899142 -9.897791 -7.748114 -7.719785 -5.769891 -5.766419 -5.758775 -5.743434 -5.737565 -5.729026 -0.974761 -0.950345 -0.901679 -0.810981 -0.788911 -0.765320 -0.750581 -0.737253 -0.687676 -0.670544 -0.669150 -0.654341 -0.607583 -0.572737 -0.562520 -0.546621 -0.541706 -0.517160 -0.480561 -0.478079 -0.454179 -0.447533 -0.436559 -0.425735 -0.417325 -0.403341 -0.395973 -0.391067 -0.389848 -0.386713 -0.383164 -0.374988 -0.363507 -0.349939 -0.337525 -0.325341 -0.318991 -0.311713 -0.308312 -0.296865 -0.279499 -0.276757 -0.271088 -0.250340 -0.241624 -0.227195 -0.213351 -0.199813 -0.183038 -0.074732 -0.054743 -0.040132 -0.028707 -0.018508 -0.018459 -0.011016 0.026295 0.046355 0.063450 0.092789 0.097400 0.101632 0.106797 0.112607 0.117629 0.123858 0.137432 0.146145 0.152537 0.153107 0.156244 0.162373 0.164610 0.174205 0.178552 0.180866 0.187077 0.193898 0.206152 0.214843 0.223705 0.229154 0.246524 0.251899 0.254194 0.259325 0.266747 0.272498 0.276250 0.277637 0.286742 0.292374 0.292877 0.296005 0.306313 0.321799 0.326848 0.338438 0.341758 0.344688 0.351901 0.355074 0.371476 0.381582 0.382125 0.392813 0.396343 0.407554 0.409515 0.414392 0.416556 0.437719 0.438595 0.445423 0.446802 0.463431 0.472716 0.487935 0.495786 0.502014 0.503927 0.516947 0.540473 0.547581 0.577248 0.582139 0.587950 0.596436 0.600574 0.606621 0.620476 0.626940 0.639457 0.646182 0.660678 0.663352 0.683466 0.688995 0.705314 0.722622 0.734937 0.759330 0.776942 0.813933 0.843740 0.869124 0.879968 0.890357 0.908239 0.924111 0.928683 0.949679 0.957321 0.977641 0.991199 1.000221 1.047634 1.054971 1.065055 1.065633 1.075842 1.086304 1.093452 1.129356 1.150396 1.159824 1.164800 1.197309 1.206258 1.249548 1.266686 1.279135 1.341907 1.415166 1.451812 1.468549 1.501243 1.559753 5.064099 5.077939 5.102972 5.123484 5.168174 5.241986 7.393108 7.462482 22.321983 22.406979 22.426665 22.471269 22.506156 22.541240 22.553734 22.583522 22.611601 22.644314 22.676295 22.777355 31.425724 31.471112 31.509350 31.547105 31.581584 191.648914 191.729253</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="232">121.095889 121.096034 22.046080 22.047146 22.046647 22.043479 22.046683 15.955166 15.955807 15.954440 15.956858 15.957874 15.953739 15.953433 15.957105 15.955430 15.956650 15.954998 15.956624 18.393034 18.392705 17.455456 17.459703 17.472231 17.452027 17.461218 17.473263 1.876613 1.866330 1.930469 2.042153 2.038880 1.672721 2.090085 1.812882 1.598321 1.909442 1.693220 1.809406 1.767232 1.556323 1.559678 1.868429 1.594921 1.728682 1.397039 1.657352 1.547317 1.124575 1.671479 0.935175 1.503246 1.781771 1.247985 1.108980 1.429517 1.461387 1.338005 1.271496 1.396034 1.591286 1.138091 1.192752 1.452568 1.451327 1.661879 1.204102 1.713080 1.968795 1.504927 1.610136 2.208078 1.899622 1.726044 1.392699 1.669912 1.947934 2.169072 1.761869 2.097416 2.607343 1.917925 1.606899 2.059217 2.645588 1.783881 1.263751 1.384882 1.183304 1.392381 1.274661 1.804418 1.872870 1.218695 1.635826 1.132516 1.320558 1.270678 1.500104 1.075731 0.971517 1.270685 1.704747 1.471707 1.668444 1.339087 2.225193 1.449438 1.496947 1.867516 1.415340 1.381069 1.567343 1.155634 1.545280 1.559037 1.255926 1.453278 1.576889 1.359219 1.917760 2.413192 1.388314 2.021810 1.344699 1.433960 1.430286 2.409879 2.102199 1.786283 2.213716 1.460803 2.123271 2.335511 1.514278 1.849845 2.670181 1.951701 2.552701 2.412064 1.559341 2.089292 2.450834 2.933499 1.649883 3.014032 2.123526 2.634883 2.652784 2.454523 2.139936 2.430580 2.121778 2.492401 2.421237 2.217515 2.216104 1.966742 2.676042 2.147348 2.585374 2.151218 2.429894 2.428998 2.170253 2.935619 2.596868 2.379608 2.600136 2.448943 2.606534 2.598062 2.923065 3.038735 3.052801 2.958085 2.870303 2.763862 2.968231 2.970507 2.666851 2.903418 2.860575 2.798584 2.515201 2.554297 2.643230 2.874743 2.604934 2.713535 2.824882 2.601017 3.019921 2.785145 2.849086 2.566944 2.684010 2.791930 2.845833 3.798772 3.973409 3.794494 3.133012 4.162353 4.156878 13.836479 13.886489 13.837204 13.879606 13.885986 13.866187 29.774700 29.812368 57.406176 57.404319 57.400473 57.401186 57.406920 57.397096 57.405234 57.404600 57.380455 57.394164 57.396548 57.381529 80.090448 80.073199 80.071278 80.048122 80.066359 495.240689 495.333416</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.528244315865D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3017.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-24T09:15:13.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">S S N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">0.446298 0.324039 -0.120777 -0.458543 -0.067077 -0.079683 -0.011398 0.149627 0.269780 0.028793 -0.384767 -0.351652 -0.189686 -0.646069 -0.218802 -0.238147 -0.534293 -0.601860 -0.669207 0.360130 0.236797 0.246297 0.240847 0.296263 0.245659 0.226231 0.228070 0.287086 0.285318 0.232270 0.232527 0.235931</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-14.04252 -13.98919 -10.02215 -10.00760 -9.99840 -9.94662 -9.94584 -9.94129 -9.92662 -9.91004 -9.90672 -9.90069 -9.89914 -9.89779 -7.74811 -7.71978 -5.76989 -5.76642 -5.75877 -5.74343 -5.73757 -5.72903 -0.97476 -0.95035 -0.90168 -0.81098 -0.78891 -0.76532 -0.75058 -0.73725 -0.68768 -0.67054 -0.66915 -0.65434 -0.60758 -0.57274 -0.56252 -0.54662 -0.54171 -0.51716 -0.48056 -0.47808 -0.45418 -0.44753 -0.43656 -0.42574 -0.41732 -0.40334 -0.39597 -0.39107 -0.38985 -0.38671 -0.38316 -0.37499 -0.36351 -0.34994 -0.33752 -0.32534 -0.31899 -0.31171 -0.30831 -0.29686 -0.27950 -0.27676 -0.27109 -0.25034 -0.24162 -0.22720 -0.21335 -0.19981 -0.18304</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="232">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="232">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  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|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="232">0.74111 1.22724 0.97922 1.00594 1.09882 0.86413 1.79020 1.79593 1.80779 0.21172 0.21041 0.20937 0.59807 0.67677 0.81861 0.31343 0.50530 0.87679 0.74108 1.22730 0.97844 1.00700 1.09130 0.84569 1.78972 1.79410 1.81085 0.21204 0.21137 0.20910 0.59142 0.64665 0.85652 0.34412 0.45955 0.91635 1.15907 0.83121 0.81637 0.69422 0.94755 0.97345 1.19117 0.02966 0.07758 0.40439 1.15914 0.83106 0.82947 0.75097 1.01822 0.96904 1.13845 0.18652 0.12375 0.45193 1.15974 0.83032 0.87942 0.76788 0.89430 1.10563 0.92586 -0.04256 0.28569 0.32145 1.15985 0.83020 0.88655 0.78878 0.93508 0.97748 0.97101 0.18234 0.13850 0.33384 1.15997 0.83008 0.90131 0.78713 0.83185 1.10644 0.91347 -0.04401 0.22504 0.29086 1.17428 0.81429 0.77296 0.22453 0.86884 0.82946 0.86904 -0.02607 0.09642 0.19389 1.17432 0.81396 0.76106 0.29782 0.80484 0.95878 0.83527 -0.04199 -0.10985 0.21126 1.17434 0.81395 0.76090 0.40097 0.93186 0.84130 0.82402 -0.07278 0.07475 0.22800 1.17433 0.81415 0.74629 0.53792 0.91994 0.91771 0.79231 0.07312 0.13824 0.25413 1.17437 0.81409 0.75116 0.55142 0.91147 0.93949 0.76685 0.08995 0.10577 0.24216 1.17447 0.81412 0.77814 0.42921 0.84631 0.85125 0.84850 0.00180 0.05328 0.24599 1.17424 0.81433 0.73335 0.73080 1.00715 0.72442 0.96107 0.22828 0.06681 0.19678 1.17441 0.81418 0.75405 0.52416 0.90634 0.92888 0.76633 -0.00481 0.09606 0.25595 1.17441 0.81418 0.75306 0.52419 0.93452 0.90144 0.76904 0.14846 -0.04367 0.25904 1.17458 0.81402 0.78127 0.62338 0.89316 0.80148 0.84194 0.03878 0.17076 0.29088 1.17438 0.81421 0.72772 0.75587 0.91419 0.73500 0.97212 0.08109 0.11098 0.28286 1.17422 0.81439 0.72195 0.69558 0.85492 0.92500 0.93595 0.11198 0.22206 0.20803 0.45756 0.14404 0.51416 0.24817 0.51355 0.24089 0.50891 0.24701 0.50021 0.19412 0.50891 0.24694 0.51591 0.26154 0.51602 0.26046 0.50831 0.20669 0.50834 0.20680 0.50832 0.25933 0.50832 0.25928 0.50688 0.26061</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">S S N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">0.269157 0.267406 -0.124674 -0.458536 -0.127740 -0.203636 -0.002136 0.182361 0.294529 0.022708 -0.368136 -0.346731 -0.043079 -0.637233 -0.215544 -0.234667 -0.430244 -0.568439 -0.664076 0.398397 0.237671 0.245561 0.244074 0.305663 0.244146 0.222548 0.223518 0.284999 0.284864 0.232347 0.232409 0.232512</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">1.34452607e+00 1.85550330e-01 -3.28893141e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.4174 0.4716 -0.0084</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.4498</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.4443 -113.6241 -130.7186</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.1413 -0.1652 0.1197</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.1514 4.9715 -12.1229 4.1413 -0.1652 0.1197</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-127.6215 45.4621 16.1753 -61.2465 101.8494 5.2768 -56.6915 12.6027 4.8342 -0.5633</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9732.9549 -1701.3357 -164.5229 483.6920 26.0170 71.0421 -7.9172 31.9741 -10.1085 -1986.6930 -1958.7457 -348.2351 -5.6266 8.8103 57.6575</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1533.8083447</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.521E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.118E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.316873,3.6962146,-9.0130876,3.0789633,-0.1228163,0.088986</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H13N5S2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3445261 0.1855503 -0.0032889</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="2.73767221"
                        y3="-2.01799723"
                        z3="-0.06826413">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000047155 -0.000063046 0.000006590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000029749 -0.000063600 0.000007197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000001217 -0.000011868 0.000006513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000045055 0.000041026 -0.000053997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000019935 0.000007007 -0.000005723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000047511 -0.000089661 0.000010998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000051982 -0.000070394 -0.000003224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000039912 -0.000061705 0.000026050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000027584 -0.000038741 -0.000002190</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000027025 0.000006592 -0.000002724</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000026439 0.000018993 0.000018245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000010638 0.000001128 0.000007495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000028852 0.000166564 -0.000014228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000014214 0.000015168 -0.000006878</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000016375 0.000007532 -0.000002862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000134 -0.000007135 0.000001408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001846 0.000092180 -0.000007613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006424 0.000046538 -0.000003207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000025042 -0.000020916 0.000001176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000050172 0.000026762 0.000025841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007422 0.000002633 -0.000005876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002786 0.000000785 -0.000002744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000006786 -0.000000161 -0.000002081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000009081 -0.000000093 0.000001307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001984 -0.000000073 0.000002415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000435 0.000005669 0.000001150</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003231 -0.000000066 -0.000002167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002468 -0.000005899 -0.000005508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003827 -0.000005559 0.000002893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000009736 -0.000002565 0.000004345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000006961 -0.000003181 -0.000001572</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002156 0.000006089 -0.000001030</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="5.35736646"
                        y3="-0.27172549"
                        z3="-0.06421862"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.05042767"
                        y3="-1.64341564"
                        z3="-0.05269508"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.26257207"
                        y3="0.49203998"
                        z3="-0.02749479"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.47284654"
                        y3="-1.45990235"
                        z3="-0.04182589"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.38037623"
                        y3="0.3022952"
                        z3="-0.04064746"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.73502363"
                        y3="0.67060524"
                        z3="-0.04325341"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.24944014"
                        y3="-0.89860442"
                        z3="-0.04108584"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.61148624"
                        y3="0.87859481"
                        z3="-0.01906208"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.35562664"
                        y3="-0.35512403"
                        z3="-0.02806279"/>
                  <atom elementType="C"
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                        x3="-3.23954893"
                        y3="2.13910342"
                        z3="-0.00514201"/>
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                        id="a12"
                        x3="-4.76821807"
                        y3="-0.32677786"
                        z3="-0.02277098"/>
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                        y3="-1.03015994"
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                        x3="-4.65226302"
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                        x3="-5.4029372"
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                        z3="-0.00874044"/>
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                        x3="3.56541782"
                        y3="-0.36364245"
                        z3="-0.05659932"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.55594203"
                        y3="1.63021016"
                        z3="-0.04530618"/>
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                        id="a19"
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                        z3="-0.05244301"/>
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                        id="a20"
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                        x3="-2.66819932"
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                        z3="-0.06440826"/>
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                        z3="-0.00434626"/>
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                        z3="-0.93308889"/>
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                        x3="5.04179308"
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                        z3="-0.95678785"/>
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                        id="a32"
                        x3="7.18357065"
                        y3="3.05429878"
                        z3="-0.04084062"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">278.2918999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H13N5S2/c1-3-18-12-16-15-11(19-12)17(2)10-13-8-6-4-5-7-9(8)14-10/h4-7,13H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,18,15,16,11,12,9,10,8,13,17,4,5,6,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:32SSNNN2N2N2C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s3s4s5;s4;s5s9;s9;s10;s1s3s6;s3;s11;s12s15;s1s2s7;s2;s18;s4;s11;s12;s14;s14;s14;s15;s16;s18;s18;s19;s19;s19;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000056621</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-May-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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H13N5S2)]</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="2.73767"
                        y3="-2.0180"
                        z3="-0.06826"/>
                  <atom elementType="S"
                        id="a2"
                        x3="5.35737"
                        y3="-0.27173"
                        z3="-0.06422"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.05043"
                        y3="-1.64342"
                        z3="-0.0527"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.26257"
                        y3="0.49204"
                        z3="-0.0275"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-2.47285"
                        y3="-1.4599"
                        z3="-0.04183"/>
                  <atom elementType="N"
                        id="a6"
                        x3="1.38038"
                        y3="0.3023"
                        z3="-0.04065"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.73502"
                        y3="0.67061"
                        z3="-0.04325"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.24944"
                        y3="-0.8986"
                        z3="-0.04109"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.61149"
                        y3="0.8786"
                        z3="-0.01906"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.35563"
                        y3="-0.35512"
                        z3="-0.02806"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.23955"
                        y3="2.1391"
                        z3="-0.00514"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.76822"
                        y3="-0.32678"
                        z3="-0.02277"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.18512"
                        y3="-1.03016"
                        z3="-0.05215"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.15641"
                        y3="-3.12112"
                        z3="-0.06553"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.65226"
                        y3="2.14537"
                        z3="-0.00008"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.40294"
                        y3="0.93352"
                        z3="-0.00874"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.56542"
                        y3="-0.36364"
                        z3="-0.0566"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.55594"
                        y3="1.63021"
                        z3="-0.04531"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.05307"
                        y3="1.95669"
                        z3="-0.05244"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.38084"
                        y3="1.03317"
                        z3="-0.02644"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.6682"
                        y3="3.07278"
                        z3="0.00171"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.34124"
                        y3="-1.25881"
                        z3="-0.02943"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.31894"
                        y3="-3.53288"
                        z3="-0.97367"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.22831"
                        y3="-3.36795"
                        z3="-0.06441"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.32447"
                        y3="-3.54904"
                        z3="0.83216"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.18359"
                        y3="3.10344"
                        z3="0.01076"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.49725"
                        y3="0.98536"
                        z3="-0.00435"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.02918"
                        y3="2.0125"
                        z3="-0.93309"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.04179"
                        y3="1.99341"
                        z3="0.85778"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.56591"
                        y3="1.54672"
                        z3="0.83537"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.55275"
                        y3="1.56714"
                        z3="-0.95679"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.18357"
                        y3="3.0543"
                        z3="-0.04084"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <formula concise="C 12 H 13 N 5 S 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">278.2918999999998</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/C12H13N5S2/c1-3-18-12-16-15-11(19-12)17(2)10-13-8-6-4-5-7-9(8)14-10/h4-7,13H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,18,15,16,11,12,9,10,8,13,17,4,5,6,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:32SSNNN2N2N2C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s3s4s5;s4;s5s9;s9;s10;s1s3s6;s3;s11;s12s15;s1s2s7;s2;s18;s4;s11;s12;s14;s14;s14;s15;s16;s18;s18;s19;s19;s19;/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-21333.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=000056621-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">000056621</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">32 32 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">31.9720718 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="32">0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000155 0.000033 0.008565 0.002552</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">-1.884486e-07</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">1555.2371269819</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">532</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="2.737672"
                                 y3="-2.017997"
                                 z3="-0.068264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="5.357366"
                                 y3="-0.271725"
                                 z3="-0.064219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.050428"
                                 y3="-1.643416"
                                 z3="-0.052695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.262572"
                                 y3="0.49204"
                                 z3="-0.027495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.472847"
                                 y3="-1.459902"
                                 z3="-0.041826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.380376"
                                 y3="0.302295"
                                 z3="-0.040647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.735024"
                                 y3="0.670605"
                                 z3="-0.043253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.24944"
                                 y3="-0.898604"
                                 z3="-0.041086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.611486"
                                 y3="0.878595"
                                 z3="-0.019062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.355627"
                                 y3="-0.355124"
                                 z3="-0.028063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.239549"
                                 y3="2.139103"
                                 z3="-0.005142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.768218"
                                 y3="-0.326778"
                                 z3="-0.022771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.185123"
                                 y3="-1.03016"
                                 z3="-0.052149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.156411"
                                 y3="-3.121119"
                                 z3="-0.065529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.652263"
                                 y3="2.145374"
                                 z3="-0.000084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.402937"
                                 y3="0.933524"
                                 z3="-0.00874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.565418"
                                 y3="-0.363642"
                                 z3="-0.056599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="5.555942"
                                 y3="1.63021"
                                 z3="-0.045306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="7.053072"
                                 y3="1.956694"
                                 z3="-0.052443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.380841"
                                 y3="1.033173"
                                 z3="-0.026436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.668199"
                                 y3="3.07278"
                                 z3="0.001713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.341237"
                                 y3="-1.258812"
                                 z3="-0.029434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.318937"
                                 y3="-3.532879"
                                 z3="-0.973668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.228309"
                                 y3="-3.367954"
                                 z3="-0.064408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.324473"
                                 y3="-3.549037"
                                 z3="0.832164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.18359"
                                 y3="3.103435"
                                 z3="0.010762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.497254"
                                 y3="0.985358"
                                 z3="-0.004346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.029182"
                                 y3="2.012497"
                                 z3="-0.933089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.041793"
                                 y3="1.993406"
                                 z3="0.857777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.565909"
                                 y3="1.546723"
                                 z3="0.835368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.55275"
                                 y3="1.567139"
                                 z3="-0.956788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="7.183571"
                                 y3="3.054299"
                                 z3="-0.040841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 13 N 5 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">278.2918999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13N5S2/c1-3-18-12-16-15-11(19-12)17(2)10-13-8-6-4-5-7-9(8)14-10/h4-7,13H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,18,15,16,11,12,9,10,8,13,17,4,5,6,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:32SSNNN2N2N2C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s3s4s5;s4;s5s9;s9;s10;s1s3s6;s3;s11;s12s15;s1s2s7;s2;s18;s4;s11;s12;s14;s14;s14;s15;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 3.148377 0.000000 2.813193 5.579060 0.000000 4.722700 6.663953 2.455626 0.000000 5.240389 7.919880 2.429385 2.296747 0.000000 2.688265 4.018271 2.415189 2.649783 4.237059 0.000000 2.688720 2.786593 3.621260 4.001613 5.626809 1.403827 0.000000 4.141357 6.636520 1.411563 1.390772 1.346024 2.891036 4.282333 0.000000 6.083269 8.051576 3.594536 1.403234 2.342714 4.033305 5.350609 2.239217 0.000000 6.316253 8.713467 3.547484 2.258001 1.414222 4.781431 6.176438 2.175216 1.440795 0.000000 7.280978 8.928747 4.947747 2.573277 3.679948 4.971804 6.152517 3.631734 1.408381 2.497032 0.000000 7.694198 10.125818 4.898160 3.600005 2.559895 6.180717 7.569269 3.564985 2.470715 1.412885 2.901329 0.000000 1.840242 4.240635 1.379373 2.882518 3.683141 1.346734 2.301059 2.438140 4.249551 4.590715 5.442808 5.994821 0.000000 3.097193 6.206511 1.481554 3.778883 2.850628 3.752612 4.768445 2.476870 4.693321 4.229316 6.097485 5.392489 2.484351 0.000000 8.482302 10.297531 5.961089 3.771508 4.213029 6.308036 7.533181 4.565817 2.402053 2.816831 1.412737 2.474974 6.645435 6.924804 0.000000 8.659361 10.827734 5.940699 4.163878 3.783518 6.812694 8.142280 4.539744 2.792010 2.419187 2.476627 1.411179 6.874625 6.630942 1.425541 0.000000 1.849916 1.794320 3.835646 4.903318 6.136990 2.284324 1.326423 4.844511 6.300691 6.921109 7.250790 8.333786 2.471856 4.632037 8.592359 9.061806 0.000000 4.610053 1.912367 6.492154 6.912878 8.602921 4.381636 2.979668 7.260037 8.201981 9.130055 8.810292 10.508025 5.116803 7.430109 10.221296 10.981063 2.817403 0.000000 5.866949 2.800252 7.963699 8.443682 10.120098 5.909032 4.505513 8.779781 9.724561 10.662369 10.294346 12.039851 6.584385 8.818220 11.706973 12.498038 4.188998 1.532332 0.000000 4.363085 5.884828 2.697034 1.034541 3.254558 1.906901 3.136934 2.118122 2.236007 3.282792 3.065248 4.593317 2.590415 4.160534 4.413925 5.023116 4.186283 5.966758 7.491103 0.000000 7.425924 8.694812 5.394274 2.938853 4.537099 4.905950 5.913314 4.217416 2.195016 3.496279 1.094642 3.995957 5.628953 6.684159 2.190113 3.472077 7.118313 8.349833 9.785279 3.064767 0.000000 8.114594 10.744099 5.304821 4.438580 2.875457 6.900526 8.303543 4.107638 3.467010 2.181582 3.995436 1.094113 6.530404 5.509257 3.473331 2.193302 8.951568 11.273651 12.804644 5.464314 5.090068 0.000000 2.994145 6.070254 2.134172 4.426781 3.599947 4.087266 4.936844 3.204516 5.381427 4.949214 6.765519 6.087892 2.804118 1.104635 7.609419 7.322546 4.628684 7.412528 8.736855 4.715482 7.314990 6.172563 0.000000 4.189440 7.277208 2.088438 3.860323 2.278168 4.502947 5.658482 2.469551 4.466365 3.688353 5.863128 4.667059 3.360072 1.099952 6.490330 5.994442 5.657364 8.426629 9.845471 4.482138 6.600054 4.622324 1.802200 0.000000 2.996395 6.072420 2.134225 4.425837 3.599075 4.087724 4.937863 3.203836 5.380369 4.948152 6.764486 6.086819 2.804901 1.104634 7.608341 7.321455 4.630374 7.413691 8.738973 4.715009 7.313973 6.171527 1.805913 1.802155 0.000000 9.433011 11.068382 6.991850 4.711181 5.308007 7.136853 8.284083 5.612178 3.400959 3.912108 2.170135 3.455433 7.592830 8.001464 1.095585 2.181056 9.411180 10.840253 12.290440 5.230083 2.515594 4.365280 8.676841 7.584773 8.675762 0.000000 9.711235 11.921236 6.962353 5.257927 4.709199 7.907272 9.237724 5.575860 3.887262 3.415739 3.455976 2.170623 7.942513 7.554680 2.179369 1.095553 10.152827 12.070503 13.585181 6.116640 4.361081 2.524540 8.234957 6.834963 8.233860 2.492427 0.000000 4.716336 2.465828 6.320066 6.535905 8.314586 4.127351 2.802792 6.977913 7.778238 8.759550 8.321600 10.113849 4.981025 7.348268 9.727206 10.528424 2.925214 1.100808 2.207891 5.572203 7.826093 10.911629 7.275936 8.298196 7.495403 10.314151 11.609320 0.000000 4.717826 2.465863 6.323460 6.540858 8.318920 4.131948 2.807640 6.982212 7.783594 8.764529 8.327454 10.119038 4.984358 7.350659 9.733126 10.534068 2.927702 1.100827 2.207961 5.577530 7.832105 10.916564 7.496625 8.301132 7.278217 10.320274 11.615034 1.791012 0.000000 6.069238 2.998945 8.305073 8.933027 10.515982 6.369994 4.987686 9.190113 10.235029 11.119464 10.854275 12.505083 6.938476 9.068329 12.261325 13.010745 4.522060 2.196025 1.104213 8.009824 10.380790 13.236817 9.032916 10.114441 8.854670 12.870627 14.099390 3.127198 2.563433 0.000000 6.068579 2.999635 8.302612 8.929128 10.512503 6.366894 4.984857 9.186781 10.230597 11.115319 10.849262 12.500622 6.936210 9.066712 12.256100 13.005771 4.520738 2.195910 1.104206 8.005782 10.375619 13.232569 8.850905 10.112294 9.034578 12.865097 14.094262 2.562675 3.127180 1.792321 0.000000 6.744995 3.794471 8.625509 8.826250 10.659476 6.422663 5.046937 9.313491 10.033808 11.076959 10.463283 12.420840 7.257018 9.592275 11.870753 12.763969 4.977309 2.162689 1.105396 7.829782 9.851879 13.246655 9.559513 10.583270 9.561036 12.367366 13.836431 2.553987 2.553472 1.785136 1.785188 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H13N5S2</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="-2.12906"
                                 y3="1.8680"
                                 z3="-0.000125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="-4.732921"
                                 y3="0.0982"
                                 z3="-0.000813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.662333"
                                 y3="1.518461"
                                 z3="0.000404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.893707"
                                 y3="-0.606114"
                                 z3="0.001328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.086327"
                                 y3="1.356717"
                                 z3="-0.000519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.75087"
                                 y3="-0.440108"
                                 z3="0.000947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.102154"
                                 y3="-0.820585"
                                 z3="0.000701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.868026"
                                 y3="0.784421"
                                 z3="0.000296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.246063"
                                 y3="-0.980544"
                                 z3="0.000638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.979046"
                                 y3="0.259868"
                                 z3="-0.000386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.885478"
                                 y3="-2.235409"
                                 z3="0.000595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.391845"
                                 y3="0.24422"
                                 z3="-0.001262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.567646"
                                 y3="0.894104"
                                 z3="0.000608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.754982"
                                 y3="2.997115"
                                 z3="0.000412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.2982"
                                 y3="-2.228981"
                                 z3="-0.000318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.037914"
                                 y3="-1.01038"
                                 z3="-0.001221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.941855"
                                 y3="0.206207"
                                 z3="0.000131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.914321"
                                 y3="-1.805542"
                                 z3="0.00183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.408475"
                                 y3="-2.145441"
                                 z3="-0.001974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.016886"
                                 y3="-1.155166"
                                 z3="0.001213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.322572"
                                 y3="-3.174227"
                                 z3="0.001447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.956434"
                                 y3="1.181408"
                                 z3="-0.001944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.272083"
                                 y3="3.412685"
                                 z3="-0.90199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.824614"
                                 y3="3.25359"
                                 z3="-0.000735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.274108"
                                 y3="3.412624"
                                 z3="0.903922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.838153"
                                 y3="-3.182269"
                                 z3="-0.000311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="7.132661"
                                 y3="-1.052377"
                                 z3="-0.001874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.387941"
                                 y3="-2.175098"
                                 z3="-0.891551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.393081"
                                 y3="-2.172155"
                                 z3="0.899451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.921181"
                                 y3="-1.748078"
                                 z3="0.891626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.915486"
                                 y3="-1.752329"
                                 z3="-0.90068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.529058"
                                 y3="-3.244238"
                                 z3="0.000305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 13 N 5 S 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">278.2918999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13N5S2/c1-3-18-12-16-15-11(19-12)17(2)10-13-8-6-4-5-7-9(8)14-10/h4-7,13H,3H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,18,15,16,11,12,9,10,8,13,17,4,5,6,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:32SSNNN2N2N2C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s3s4s5;s4;s5s9;s9;s10;s1s3s6;s3;s11;s12s15;s1s2s7;s2;s18;s4;s11;s12;s14;s14;s14;s15;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7889520 0.1263076 0.1091063</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= 11026 NPrTT= 55051 LenC2= 8940 LenP2D= 27721.</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= 232 RedAO= T EigKep= 6.94D-04 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 216 216 216 216 216 MxSgAt= 32 MxSgA2= 32.</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">-1533.45873807662</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1532.56511811192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.893619964698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.26577387333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.700655761404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.69143309728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.425659223950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.74811731958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056684222303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.79980751141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051690191834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.80654083156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006733320148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.80823360422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001692772664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.80839836810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000164763876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.80841478158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016413475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.80833899124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000075790339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.80833896063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000030604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.80833925760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000296967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.80833940308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000145479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.80833944168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.80833944737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.80833944761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.80833944767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1533.80833944770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1533.80833945</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.528244346372e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.718138008363e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.100848195562e+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=371777708.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      183250 IEndB=      183250 NGot=   939524096 MDV=   574070941</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   574070941 LenY=   574016676</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=  27028 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523540 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=371604215.</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= 27028 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 1.20D-14 1.01D-09 XBig12= 9.33D+02 2.36D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 1.20D-14 1.01D-09 XBig12= 3.86D+02 4.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 1.20D-14 1.01D-09 XBig12= 2.57D+00 1.60D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 1.20D-14 1.01D-09 XBig12= 2.08D-03 6.08D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 4 Test12= 1.20D-14 1.01D-09 XBig12= 8.45D-07 9.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 1.20D-14 1.01D-09 XBig12= 6.47D-11 6.63D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.20D-14 1.01D-09 XBig12= 4.64D-15 1.01D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.04D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 487 with 99 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 228.31 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">387.738 -5.453 210.045 -0.025 -0.033 87.149</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">650.061 -18.531 472.486 -0.059 -0.135 135.796</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">PT2037.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-24T09:25:03.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-88.14726 -88.11873 -14.08472 -14.04988 -14.04605 -14.04252 -13.98919 -10.02214 -10.00760 -9.99840 -9.94662 -9.94584 -9.94129 -9.92662 -9.91004 -9.90672 -9.90069 -9.89914 -9.89779 -7.74811 -7.71978 -5.76989 -5.76642 -5.75877 -5.74343 -5.73757 -5.72903 -0.97476 -0.95035 -0.90168 -0.81098 -0.78891 -0.76532 -0.75058 -0.73725 -0.68768 -0.67054 -0.66915 -0.65434 -0.60758 -0.57274 -0.56252 -0.54662 -0.54171 -0.51716 -0.48056 -0.47808 -0.45418 -0.44753 -0.43656 -0.42574 -0.41732 -0.40334 -0.39597 -0.39107 -0.38985 -0.38671 -0.38316 -0.37499 -0.36351 -0.34994 -0.33753 -0.32534 -0.31899 -0.31171 -0.30831 -0.29686 -0.27950 -0.27676 -0.27109 -0.25034 -0.24162 -0.22720 -0.21335 -0.19981 -0.18304</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="156">-0.07473 -0.05474 -0.04013 -0.02871 -0.01851 -0.01846 -0.01102 0.02630 0.04636 0.06345 0.09279 0.09740 0.10163 0.10680 0.11261 0.11763 0.12386 0.13743 0.14614 0.15254 0.15311 0.15624 0.16237 0.16462 0.17420 0.17855 0.18087 0.18708 0.19390 0.20616 0.21484 0.22371 0.22916 0.24653 0.25190 0.25419 0.25932 0.26675 0.27250 0.27625 0.27764 0.28674 0.29237 0.29288 0.29600 0.30631 0.32180 0.32685 0.33844 0.34176 0.34469 0.35190 0.35507 0.37147 0.38158 0.38213 0.39281 0.39635 0.40756 0.40951 0.41439 0.41656 0.43772 0.43859 0.44542 0.44680 0.46343 0.47272 0.48794 0.49579 0.50201 0.50393 0.51695 0.54048 0.54758 0.57725 0.58214 0.58795 0.59643 0.60058 0.60662 0.62048 0.62694 0.63946 0.64618 0.66068 0.66335 0.68347 0.68900 0.70531 0.72262 0.73494 0.75933 0.77694 0.81393 0.84374 0.86912 0.87997 0.89036 0.90824 0.92411 0.92869 0.94968 0.95732 0.97764 0.99120 1.00022 1.04763 1.05497 1.06506 1.06563 1.07584 1.08630 1.09345 1.12936 1.15040 1.15983 1.16480 1.19731 1.20626 1.24955 1.26669 1.27914 1.34191 1.41517 1.45181 1.46855 1.50124 1.55975 5.06410 5.07794 5.10297 5.12348 5.16818 5.24199 7.39311 7.46248 22.32198 22.40698 22.42667 22.47127 22.50616 22.54124 22.55373 22.58352 22.61160 22.64431 22.67630 22.77736 31.42572 31.47111 31.50935 31.54710 31.58158 191.64892 191.72925</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">S S N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">0.269129 0.267416 -0.124669 -0.458538 -0.127741 -0.203625 -0.002134 0.182345 0.294568 0.022702 -0.368151 -0.346730 -0.043073 -0.637231 -0.215546 -0.234663 -0.430242 -0.568443 -0.664081 0.398398 0.237670 0.245559 0.244074 0.305661 0.244145 0.222548 0.223516 0.285000 0.284866 0.232348 0.232410 0.232513</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">S S N N N N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.269129 0.267416 -0.124669 -0.060140 -0.127741 -0.203625 -0.002134 0.182345 0.294568 0.022702 -0.130480 -0.101171 -0.043073 0.156649 0.007002 -0.011147 -0.430242 0.001423 0.033190</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">-1.34282308e+00 -1.97642729e-01 6.80522075e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.87737879e+02 -5.45256586e+00 2.10045326e+02 -2.47678501e-02 -3.31048930e-02 8.71493039e+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">-2.0219 -0.0019 0.0005 0.0012 1.4476 3.4555 29.5547 36.3904 53.6166</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="90">29.4288 36.3892 53.6074 57.0129 75.0040 99.7358 108.5939 118.0129 152.7080 189.2508 223.8895 225.8821 230.5674 258.2110 283.8075 303.4787 312.9221 338.1150 376.7755 419.1823 437.0164 508.5854 518.5948 532.1086 559.3720 574.2607 580.2109 608.8994 614.8054 623.7451 673.1555 681.5901 750.9813 751.9339 764.7995 780.6579 824.9434 851.9209 858.4543 881.4198 929.6517 932.6953 964.8282 973.1876 992.7710 1007.9791 1031.4907 1046.0684 1071.9557 1081.4838 1106.9664 1126.8302 1147.1176 1160.1973 1190.6860 1234.1646 1235.9947 1256.6413 1276.5303 1281.7755 1327.0901 1383.4603 1400.7125 1401.3431 1410.2025 1417.7925 1446.7964 1450.7588 1467.1763 1471.6422 1474.3751 1481.9357 1490.4982 1507.9851 1551.1460 1593.7897 1635.4186 2987.1850 2989.6807 3050.0017 3077.0327 3084.3447 3088.1492 3122.7161 3130.4082 3131.4384 3144.5950 3159.5517 3171.1654 3324.2721</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">3.9701 5.2986 2.0853 4.5741 6.5728 5.2621 5.4896 5.1835 1.1072 6.6340 4.6741 5.2290 1.1203 5.4630 3.8978 11.4405 8.5566 3.8578 5.8900 7.6520 3.2881 8.4846 7.1570 12.7528 10.8676 8.3947 3.8230 5.2513 6.4600 6.8996 10.1310 8.2765 6.1373 1.3099 4.0035 1.1124 4.6873 1.2593 1.2516 6.3433 11.9712 1.3817 7.3763 1.2996 1.7806 2.1094 11.6113 1.2123 2.2779 2.3595 1.6601 1.2794 2.2919 1.1328 3.4335 2.5923 1.2260 2.9133 1.9516 1.3225 2.4334 6.0302 2.8889 1.2870 2.1947 2.6514 3.1740 1.0896 1.4453 1.0385 2.1952 1.0485 1.0435 3.8306 4.7361 7.0956 7.6078 1.0339 1.0358 1.0593 1.1034 1.0972 1.1016 1.1004 1.0853 1.1087 1.0901 1.0959 1.0994 1.0859</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0020 0.0041 0.0035 0.0088 0.0218 0.0308 0.0381 0.0425 0.0152 0.1400 0.1380 0.1572 0.0351 0.2146 0.1850 0.6208 0.4937 0.2598 0.4926 0.7922 0.3700 1.2930 1.1341 2.1274 2.0035 1.6311 0.7583 1.1471 1.4387 1.5816 2.7048 2.2654 2.0393 0.4364 1.3797 0.3994 1.8794 0.5385 0.5434 2.9036 6.0958 0.7082 4.0457 0.7252 1.0340 1.2627 7.2788 0.7816 1.5422 1.6260 1.1985 0.9571 1.7769 0.8984 2.8680 2.3264 1.1035 2.7106 1.8737 1.2802 2.5250 6.8000 3.3395 1.4890 2.5715 3.1401 3.9145 1.3512 1.8330 1.3252 2.8115 1.3566 1.3658 5.1322 6.7139 10.6194 11.9886 5.4359 5.4545 5.8057 6.1551 6.1498 6.1895 6.3219 6.2659 6.4054 6.3513 6.4459 6.5142 7.0701</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">0.6514 0.5933 0.2260 0.0852 6.6363 2.3897 0.6928 10.6831 0.2184 4.3354 0.0059 0.9347 0.0319 3.6677 2.3123 0.1988 0.0036 3.8004 0.1686 15.2332 11.1616 5.4239 0.7946 0.0226 0.1601 4.8207 0.2319 20.3092 1.0079 1.0944 59.4861 0.0542 45.2644 95.2014 0.4273 10.0414 6.8916 59.1416 53.9714 3.0734 42.0521 6.2893 17.8475 0.0003 29.6226 12.8686 46.3837 0.3603 19.1731 88.0843 6.0945 0.3423 9.4235 0.1400 1.0075 27.9192 0.5432 8.6922 76.6788 22.1323 16.6587 188.0395 21.4164 21.9367 11.3016 52.9792 50.2565 22.8206 27.3182 16.5046 3.6412 9.0740 19.7855 106.0646 1124.3443 6.3600 60.1315 35.9862 30.7994 3.3649 17.9592 19.0218 13.8180 2.7955 1.8019 19.3388 11.2435 23.2319 30.4921 376.7279</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">16 16 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8640">0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.11 0.00 0.00 -0.09 0.00 0.00 0.15 0.00 0.00 0.17 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 0.10 0.00 0.00 -0.16 0.00 0.00 0.07 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 -0.11 0.00 0.00 0.10 0.00 0.00 -0.05 0.00 0.00 -0.32 0.00 0.00 0.17 0.00 0.00 0.20 0.00 0.00 -0.25 -0.03 -0.05 -0.09 0.00 0.00 -0.13 0.03 0.06 -0.09 0.00 0.00 0.05 0.00 0.00 -0.18 0.15 0.04 0.02 -0.15 -0.04 0.02 -0.16 -0.02 -0.40 0.16 0.02 -0.39 0.00 0.00 -0.36 0.00 0.00 0.09 0.00 0.00 0.24 0.00 0.00 -0.14 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 -0.16 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.10 0.00 0.00 -0.10 0.00 0.00 -0.15 0.00 0.00 0.12 0.00 0.00 0.16 0.00 0.00 0.08 0.00 0.00 -0.18 0.00 0.00 -0.10 0.00 0.00 -0.15 0.00 0.00 -0.01 0.00 0.00 0.13 -0.03 -0.01 -0.14 0.00 0.00 -0.18 0.03 0.01 -0.14 0.00 0.00 0.16 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                        x3="-4.768218"
                        y3="-0.326778"
                        z3="-0.022771"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.185123"
                        y3="-1.03016"
                        z3="-0.052149"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.156411"
                        y3="-3.121119"
                        z3="-0.065529"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.652263"
                        y3="2.145374"
                        z3="-0.000084"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.402937"
                        y3="0.933524"
                        z3="-0.00874"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.565418"
                        y3="-0.363642"
                        z3="-0.056599"/>
                  <atom elementType="C"
                        id="a18"
                        x3="5.555942"
                        y3="1.63021"
                        z3="-0.045306"/>
                  <atom elementType="C"
                        id="a19"
                        x3="7.053072"
                        y3="1.956694"
                        z3="-0.052443"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.380841"
                        y3="1.033173"
                        z3="-0.026436"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.668199"
                        y3="3.07278"
                        z3="0.001713"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.341237"
                        y3="-1.258812"
                        z3="-0.029434"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.318937"
                        y3="-3.532879"
                        z3="-0.973668"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.228309"
                        y3="-3.367954"
                        z3="-0.064408"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.324473"
                        y3="-3.549037"
                        z3="0.832164"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.18359"
                        y3="3.103435"
                        z3="0.010762"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.497254"
                        y3="0.985358"
                        z3="-0.004346"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.029182"
                        y3="2.012497"
                        z3="-0.933089"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.041793"
                        y3="1.993406"
                        z3="0.857777"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.565909"
                        y3="1.546723"
                        z3="0.835368"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.55275"
                        y3="1.567139"
                        z3="-0.956788"/>
                  <atom elementType="H"
                        id="a32"
                        x3="7.183571"
                        y3="3.054299"
                        z3="-0.040841"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">278.2918999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H13N5S2/c1-3-18-12-16-15-11(19-12)17(2)10-13-8-6-4-5-7-9(8)14-10/h4-7,13H,3H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,14,18,15,16,11,12,9,10,8,13,17,4,5,6,7,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:32SSNNN2N2N2C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHHH/rB:;;;;;s6;s3s4s5;s4;s5s9;s9;s10;s1s3s6;s3;s11;s12s15;s1s2s7;s2;s18;s4;s11;s12;s14;s14;s14;s15;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
