<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000295821</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.0639"
                        y3="-3.33333"
                        z3="0.52122"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.86865"
                        y3="3.24527"
                        z3="-0.14689"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.51651"
                        y3="0.99437"
                        z3="-0.04007"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.74072"
                        y3="-1.01792"
                        z3="0.19676"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.17138"
                        y3="-0.95451"
                        z3="0.29753"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.10687"
                        y3="3.26547"
                        z3="-0.32445"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.70094"
                        y3="0.3678"
                        z3="0.05042"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.81483"
                        y3="0.37382"
                        z3="-0.00543"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.93141"
                        y3="1.11839"
                        z3="0.00681"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.8541"
                        y3="1.12806"
                        z3="0.57813"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.07509"
                        y3="-0.8841"
                        z3="-0.56976"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.13015"
                        y3="0.38221"
                        z3="0.14475"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.14766"
                        y3="0.60796"
                        z3="0.59498"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.37862"
                        y3="-1.38749"
                        z3="-0.53885"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.94948"
                        y3="-1.5998"
                        z3="0.31482"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.90866"
                        y3="2.57793"
                        z3="-0.15454"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.41436"
                        y3="-0.64911"
                        z3="0.03954"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.35379"
                        y3="-3.89146"
                        z3="0.51311"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.50954"
                        y3="2.0482"
                        z3="-0.08027"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.6534"
                        y3="2.10456"
                        z3="1.01696"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.27363"
                        y3="-1.46788"
                        z3="-1.02459"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.10745"
                        y3="0.8860"
                        z3="0.13733"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.95455"
                        y3="1.18531"
                        z3="1.04607"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.58566"
                        y3="-2.36437"
                        z3="-0.97509"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.42614"
                        y3="-1.04851"
                        z3="0.05791"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.00417"
                        y3="2.82536"
                        z3="-0.39544"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.08147"
                        y3="4.26819"
                        z3="-0.44478"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.09264"
                        y3="-3.82794"
                        z3="-0.48727"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.28142"
                        y3="-3.29979"
                        z3="1.19061"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.33798"
                        y3="-4.93748"
                        z3="0.84558"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
               </bondArray>
               <formula concise="C12H12N4OS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.21959999999984</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/C12H12N4OS/c1-18-12-14-7-9(10(13)17)11(16-12)15-8-5-3-2-4-6-8/h2-7,15H,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,13,14,10,11,12,8,9,16,7,15,6,5,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2,17.1/rA:30SO1NN2N2NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;s3;s7;s8;s8;s5s9;s10;s11;s1s4s5;s2s6s9;s13s14;s1;s3;s10;s11;s12;s13;s14;s17;s6;s6;s18;s18;s18;/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-5352.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=000295821.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000295821</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">32 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">31.9720718 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">15 18 16 7 8 19 7 15 12 15 16 26 27 9 10 11 12 16 13 20 14 21 22 17 23 17 24 25 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.7495 1.7989 1.2357 1.3722 1.4394 1.0546 1.394 1.3467 1.346 1.3819 1.3919 1.0019 1.0102 1.442 1.4105 1.4031 1.4135 1.4686 1.3943 1.0892 1.3977 1.0909 1.0995 1.3999 1.0899 1.3973 1.0897 1.0879 1.0973 1.1012 1.0977</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">15 7 7 8 7 12 16 16 26 3 3 4 3 3 10 7 7 12 8 8 13 8 8 14 5 5 9 10 10 17 11 11 17 1 1 4 2 2 6 13 13 14 1 1 1 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">18 8 19 19 15 15 26 27 27 4 9 9 10 11 11 12 16 16 13 20 20 14 21 21 9 22 22 17 23 23 17 24 24 4 5 5 6 9 9 14 25 25 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">104.1657 126.9998 116.9314 115.955 117.667 115.9795 124.2383 118.8941 116.7477 119.0875 121.1579 119.7529 116.3604 122.9662 120.6075 116.7186 120.4918 122.7838 119.2818 120.6849 120.0325 119.1438 120.7447 120.1111 123.6601 115.3756 120.9637 120.4573 119.6196 119.9231 120.6726 119.4201 119.9068 119.8132 113.9746 126.2114 117.2912 123.3028 119.4059 119.8356 120.0086 120.1558 111.8949 112.265 107.9377 107.1643 108.9918 108.5036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">18 18 15 15 15 8 8 19 19 7 7 19 19 15 15 7 7 15 15 12 12 26 26 27 27 3 3 4 4 3 3 11 11 3 3 10 10 7 7 16 16 7 7 12 12 8 8 20 20 8 8 21 21 10 10 23 23 11 11 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">15 15 18 18 18 7 7 7 7 8 8 8 8 7 7 15 15 12 12 15 15 16 16 16 16 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">4 5 28 29 30 4 9 4 9 10 11 10 11 3 9 1 5 9 22 1 4 2 9 2 9 12 16 12 16 13 20 13 20 14 21 14 21 5 22 5 22 2 6 2 6 17 23 17 23 17 24 17 24 14 25 14 25 13 25 13 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">0.0567 179.7496 71.6804 -48.865 -168.4022 -0.208 -179.7343 175.7342 -3.7921 147.478 -35.462 -28.4985 148.5615 -178.4504 1.0826 179.2405 -0.4116 -0.0164 179.7125 -179.8045 -0.1348 -176.6128 3.4615 -0.7318 179.3425 178.3201 -0.8257 -1.203 179.6512 177.421 -2.8912 0.2868 179.9746 -177.383 2.8581 -0.4439 179.7973 0.6703 -179.044 179.7948 0.0805 6.2983 -173.7807 -172.7942 7.1268 0.0126 179.892 -179.6773 0.2021 0.3055 -179.9495 -179.9341 -0.189 -0.1496 179.9142 179.9714 0.0352 -0.0115 179.9246 -179.7553 0.1807</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">150</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 9316 NPrTT= 47384 LenC2= 8272 LenP2D= 26834.</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= 212 RedAO= T EigKep= 8.86D-04 NBF= 212</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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 17 out of a maximum of 150</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="84">0.00055 0.00250 0.00441 0.01311 0.01544 0.01570 0.01614 0.01691 0.01781 0.01800 0.01950 0.02011 0.02047 0.02062 0.02099 0.02104 0.02116 0.02119 0.02125 0.02134 0.02158 0.03093 0.04366 0.04914 0.06763 0.09931 0.10412 0.12709 0.15516 0.15930 0.15987 0.16000 0.16000 0.16001 0.16019 0.16022 0.16044 0.16116 0.16847 0.20797 0.21998 0.22048 0.23147 0.23250 0.23642 0.24300 0.24967 0.25024 0.25034 0.25081 0.25169 0.26835 0.27241 0.33467 0.33619 0.33854 0.34001 0.34035 0.34831 0.34876 0.34918 0.35081 0.35642 0.35986 0.37048 0.39119 0.40907 0.41495 0.42291 0.43961 0.44898 0.45286 0.45815 0.46002 0.46149 0.47024 0.47193 0.47497 0.48850 0.53164 0.55023 0.58052 0.81696 0.94412</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.17928474D-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">0.00092656 0.00000100</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000208 0.00000189</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="140">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="140">3.42362 3.54841 2.43756 2.58741 2.68217 1.98343 2.60429 2.55271 2.56684 2.59715 2.60812 1.92081 1.92607 2.75921 2.69217 2.68543 2.67507 2.80725 2.66027 2.07279 2.66780 2.05839 2.07314 2.67460 2.07026 2.67089 2.07157 2.06955 2.07749 2.07746 2.08088 1.76484 2.30109 1.93695 2.04515 2.05637 1.99961 2.16197 2.04274 2.07848 2.10840 2.08118 2.09361 2.02033 2.17999 2.08287 2.01796 2.11806 2.14717 2.10234 2.08536 2.09549 2.08588 2.07571 2.12160 2.17775 1.98986 2.11557 2.10010 2.08546 2.09762 2.11570 2.07696 2.09052 2.09112 1.97099 2.22107 2.07414 2.12907 2.07997 2.07948 2.10087 2.10283 1.91770 1.91761 1.83981 1.92595 1.93044 1.93062 -0.00061 3.14082 1.06598 -1.05616 -3.13676 -0.00206 3.14006 3.13898 -0.00209 3.13438 -0.00876 -0.00663 3.13342 -3.13966 0.00140 3.14071 -0.00070 0.00043 3.14131 3.14154 -0.00023 -3.13966 0.00176 0.00115 -3.14062 3.13987 -0.00175 -0.00120 3.14036 3.13992 -0.00147 -0.00022 3.14157 -3.13957 0.00207 0.00043 -3.14112 0.00026 -3.14057 -3.14130 0.00105 0.00421 -3.13720 -3.13742 0.00435 -0.00011 3.14155 3.14129 -0.00025 -0.00032 3.14127 3.14123 -0.00037 0.00022 -3.14138 -3.14143 0.00015 0.00000 -3.14159 3.14159 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="140">-0.00002 0.00006 -0.00002 0.00003 0.00001 -0.00004 -0.00002 0.00003 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="140">-0.00025 0.00030 -0.00005 0.00003 0.00002 -0.00007 -0.00003 0.00009 -0.00004 0.00007 0.00008 0.00004 0.00005 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00004 0.00001 -0.00001 0.00005 0.00002 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00006 0.00006 -0.00001 -0.00001 0.00002 0.00005 -0.00007 -0.00001 -0.00004 0.00002 0.00002 0.00004 -0.00006 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00012 -0.00010 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00004 0.00000 -0.00005 0.00009 0.00006 -0.00015 0.00000 -0.00001 0.00001 0.00001 -0.00024 -0.00007 0.00005 0.00016 0.00008 0.00036 0.00008 0.00170 0.00178 0.00185 -0.00080 -0.00086 -0.00052 -0.00058 0.00029 0.00026 -0.00001 -0.00004 0.00012 0.00018 -0.00036 -0.00004 0.00004 0.00000 0.00023 -0.00007 0.00084 0.00086 0.00017 0.00019 -0.00015 -0.00001 -0.00020 -0.00006 0.00003 0.00007 0.00006 0.00011 -0.00003 -0.00012 -0.00006 -0.00016 0.00009 0.00013 -0.00005 -0.00001 0.00105 0.00102 0.00120 0.00118 0.00000 0.00001 -0.00005 -0.00004 0.00000 0.00002 0.00010 0.00011 -0.00006 -0.00005 -0.00007 -0.00006 0.00006 0.00005 0.00005 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="140">0.00007 0.00016 0.00001 0.00004 -0.00001 -0.00006 -0.00003 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00013 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00010 -0.00003 -0.00006 0.00001 0.00001 -0.00013 0.00009 0.00004 0.00002 -0.00007 0.00005 -0.00004 0.00006 -0.00002 -0.00007 0.00000 0.00007 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00005 -0.00002 0.00007 0.00000 -0.00001 0.00001 -0.00012 -0.00004 -0.00001 0.00005 0.00003 0.00008 0.00038 0.00031 0.00033 0.00036 0.00029 -0.00011 -0.00013 0.00016 0.00014 0.00039 0.00047 0.00011 0.00019 -0.00002 0.00000 -0.00024 -0.00016 0.00008 0.00011 0.00021 0.00013 -0.00050 -0.00028 -0.00018 0.00004 0.00019 0.00015 0.00017 0.00013 -0.00001 -0.00003 -0.00008 -0.00010 -0.00001 0.00010 0.00007 0.00018 -0.00022 -0.00026 -0.00017 -0.00021 -0.00063 -0.00086 -0.00068 -0.00091 0.00003 0.00002 0.00005 0.00004 -0.00001 -0.00001 -0.00012 -0.00013 0.00004 0.00001 0.00005 0.00002 -0.00005 -0.00002 -0.00004 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="140">-0.00017 0.00046 -0.00004 0.00007 0.00001 -0.00013 -0.00005 0.00010 -0.00006 0.00005 0.00006 0.00001 0.00003 -0.00004 0.00001 0.00001 0.00005 0.00013 0.00002 0.00001 0.00003 0.00000 0.00000 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00004 0.00003 -0.00007 0.00000 0.00003 -0.00007 0.00003 0.00004 -0.00002 -0.00005 0.00007 0.00000 0.00000 0.00000 -0.00006 -0.00003 0.00009 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00003 0.00006 -0.00010 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00006 0.00001 -0.00008 0.00004 0.00004 -0.00008 0.00000 -0.00002 0.00001 -0.00010 -0.00027 -0.00009 0.00010 0.00018 0.00016 0.00074 0.00039 0.00202 0.00214 0.00214 -0.00091 -0.00099 -0.00036 -0.00044 0.00068 0.00072 0.00010 0.00015 0.00010 0.00018 -0.00061 -0.00020 0.00011 0.00012 0.00044 0.00006 0.00033 0.00058 -0.00002 0.00023 0.00004 0.00014 -0.00003 0.00006 0.00002 0.00004 -0.00002 0.00000 -0.00003 -0.00002 0.00001 0.00002 -0.00012 -0.00013 -0.00022 -0.00022 0.00042 0.00016 0.00052 0.00026 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00004 -0.00002 -0.00004 0.00001 0.00003 0.00000 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="140">3.42345 3.54887 2.43752 2.58748 2.68218 1.98330 2.60423 2.55281 2.56678 2.59720 2.60818 1.92082 1.92610 2.75916 2.69218 2.68544 2.67511 2.80738 2.66029 2.07280 2.66783 2.05839 2.07313 2.67463 2.07027 2.67091 2.07158 2.06956 2.07748 2.07744 2.08086 1.76481 2.30113 1.93697 2.04508 2.05637 1.99964 2.16190 2.04276 2.07852 2.10837 2.08113 2.09368 2.02033 2.17999 2.08287 2.01790 2.11803 2.14725 2.10234 2.08533 2.09551 2.08588 2.07570 2.12160 2.17779 1.98992 2.11548 2.10010 2.08547 2.09761 2.11570 2.07695 2.09054 2.09119 1.97100 2.22100 2.07418 2.12911 2.07989 2.07948 2.10085 2.10285 1.91760 1.91733 1.83972 1.92605 1.93063 1.93078 0.00013 3.14121 1.06801 -1.05402 -3.13462 -0.00297 3.13907 3.13862 -0.00253 3.13506 -0.00804 -0.00653 3.13356 -3.13956 0.00158 3.14010 -0.00090 0.00054 3.14143 -3.14121 -0.00017 -3.13932 0.00234 0.00113 -3.14039 3.13992 -0.00161 -0.00123 3.14042 3.13994 -0.00143 -0.00024 3.14157 -3.13960 0.00205 0.00044 -3.14110 0.00013 -3.14070 -3.14152 0.00083 0.00462 -3.13704 -3.13690 0.00462 -0.00008 3.14157 3.14129 -0.00024 -0.00032 3.14127 3.14121 -0.00038 0.00020 -3.14142 -3.14145 0.00011 0.00000 -3.14156 -3.14159 0.00003</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">0.000064 0.000012 0.005228 0.000927</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">-8.856226e-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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">15 18 16 7 8 19 7 15 12 15 16 26 27 9 10 11 12 16 13 20 14 21 22 17 23 17 24 25 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.8117 1.8777 1.2899 1.3692 1.4193 1.0496 1.3781 1.3508 1.3583 1.3744 1.3802 1.0164 1.0192 1.4601 1.4246 1.4211 1.4156 1.4855 1.4078 1.0969 1.4117 1.0893 1.0971 1.4153 1.0955 1.4134 1.0962 1.0952 1.0994 1.0993 1.1012</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">15 7 7 8 7 12 16 16 26 3 3 4 3 3 10 7 7 12 8 8 13 8 8 14 5 5 9 10 10 17 11 11 17 1 1 4 2 2 6 13 13 14 1 1 1 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">1 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">18 8 19 19 15 15 26 27 27 4 9 9 10 11 11 12 16 16 13 20 20 14 21 21 9 22 22 17 23 23 17 24 24 4 5 5 6 9 9 14 25 25 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">101.118 131.8427 110.9788 117.1785 117.8212 114.569 123.8717 117.0402 119.0882 120.8021 119.2428 119.9551 115.7562 124.904 119.3397 115.6205 121.3559 123.0236 120.455 119.4821 120.063 119.5119 118.9292 121.5589 124.7761 114.0106 121.2133 120.3271 119.4879 120.185 121.2209 119.0012 119.7779 119.8125 112.9294 127.2581 118.8396 121.9866 119.1738 119.1455 120.3709 120.4836 109.8762 109.8709 105.4135 110.3488 110.6061 110.6161</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">18 18 15 15 15 8 8 19 19 7 7 19 19 15 15 7 7 15 15 12 12 26 26 27 27 3 3 4 4 3 3 11 11 3 3 10 10 7 7 16 16 7 7 12 12 8 8 20 20 8 8 21 21 10 10 23 23 11 11 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">15 15 18 18 18 7 7 7 7 8 8 8 8 7 7 15 15 12 12 15 15 16 16 16 16 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">4 5 28 29 30 4 9 4 9 10 11 10 11 3 9 1 5 9 22 1 4 2 9 2 9 12 16 12 16 13 20 13 20 14 21 14 21 5 22 5 22 2 6 2 6 17 23 17 23 17 24 17 24 14 25 14 25 13 25 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">-0.035 179.9559 61.0763 -60.5134 -179.7231 -0.118 179.9121 179.8503 -0.1196 179.5868 -0.5017 -0.38 179.5316 -179.8894 0.0803 179.9495 -0.0398 0.0247 179.9838 -180.0033 -0.0133 -179.8892 0.1008 0.0658 -179.9442 179.9015 -0.1005 -0.0687 179.9294 179.9041 -0.0845 -0.0126 179.9988 -179.884 0.1185 0.0246 -179.9729 0.0147 -179.9416 -179.9834 0.0603 0.2411 -179.7485 -179.761 0.2494 -0.0061 179.9974 179.9825 -0.0141 -0.0184 179.9813 179.9791 -0.0212 0.0126 -179.9879 -179.9909 0.0086 -0.0003 -179.9998 -180.0</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.063895"
                                 y3="-3.333325"
                                 z3="0.521217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.868652"
                                 y3="3.245271"
                                 z3="-0.146885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.516507"
                                 y3="0.994368"
                                 z3="-0.040074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.740724"
                                 y3="-1.017916"
                                 z3="0.196761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.17138"
                                 y3="-0.954508"
                                 z3="0.297525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.106872"
                                 y3="3.265466"
                                 z3="-0.32445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.700944"
                                 y3="0.367798"
                                 z3="0.050421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.814831"
                                 y3="0.373819"
                                 z3="-0.005429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.931414"
                                 y3="1.118394"
                                 z3="0.006806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.854097"
                                 y3="1.128056"
                                 z3="0.578133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.075086"
                                 y3="-0.8841"
                                 z3="-0.569759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.130154"
                                 y3="0.382208"
                                 z3="0.144749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.147658"
                                 y3="0.607956"
                                 z3="0.594977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.37862"
                                 y3="-1.387493"
                                 z3="-0.538849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.949478"
                                 y3="-1.5998"
                                 z3="0.314824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.908662"
                                 y3="2.577929"
                                 z3="-0.154535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.414358"
                                 y3="-0.649113"
                                 z3="0.039544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.353786"
                                 y3="-3.891464"
                                 z3="0.51311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.509539"
                                 y3="2.048196"
                                 z3="-0.080272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.653401"
                                 y3="2.10456"
                                 z3="1.016958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.273625"
                                 y3="-1.467882"
                                 z3="-1.024594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.107451"
                                 y3="0.885996"
                                 z3="0.137327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.954549"
                                 y3="1.185313"
                                 z3="1.046073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.585659"
                                 y3="-2.364369"
                                 z3="-0.975091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.426137"
                                 y3="-1.048511"
                                 z3="0.057914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.004169"
                                 y3="2.825364"
                                 z3="-0.395443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.081473"
                                 y3="4.268189"
                                 z3="-0.444778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.092643"
                                 y3="-3.827943"
                                 z3="-0.487269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.281423"
                                 y3="-3.299786"
                                 z3="1.190606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.337979"
                                 y3="-4.937475"
                                 z3="0.845583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                        </bondArray>
                        <formula concise="C12H12N4OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.21959999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12N4OS/c1-18-12-14-7-9(10(13)17)11(16-12)15-8-5-3-2-4-6-8/h2-7,15H,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,13,14,10,11,12,8,9,16,7,15,6,5,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2,17.1/rA:30SO1NN2N2NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;s3;s7;s8;s8;s5s9;s10;s11;s1s4s5;s2s6s9;s13s14;s1;s3;s10;s11;s12;s13;s14;s17;s6;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4194681 0.3160320 0.1841006</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                           <atom elementType="C"
                                 id="a7"
                                 x3="0.722721"
                                 y3="0.267721"
                                 z3="0.061539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.822093"
                                 y3="0.343198"
                                 z3="0.077126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.925556"
                                 y3="1.09472"
                                 z3="0.02714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.875471"
                                 y3="1.302291"
                                 z3="0.065865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.141208"
                                 y3="-1.041203"
                                 z3="0.109389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.153333"
                                 y3="0.390276"
                                 z3="0.041372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.220018"
                                 y3="0.885691"
                                 z3="0.086171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.494524"
                                 y3="-1.442639"
                                 z3="0.129187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.073823"
                                 y3="-1.638494"
                                 z3="0.112111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.843266"
                                 y3="2.577234"
                                 z3="-0.019591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.540778"
                                 y3="-0.492454"
                                 z3="0.117912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.492079"
                                 y3="-4.007214"
                                 z3="0.198021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.409481"
                                 y3="1.917543"
                                 z3="0.022035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.631814"
                                 y3="2.371468"
                                 z3="0.040994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.330577"
                                 y3="-1.768712"
                                 z3="0.11828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.113395"
                                 y3="0.920669"
                                 z3="0.019004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.017494"
                                 y3="1.636788"
                                 z3="0.07716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.731165"
                                 y3="-2.512738"
                                 z3="0.153729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.586518"
                                 y3="-0.817352"
                                 z3="0.133523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.939238"
                                 y3="2.904932"
                                 z3="-0.054782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.914858"
                                 y3="4.329334"
                                 z3="-0.086859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.022184"
                                 y3="-3.673057"
                                 z3="-0.714378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.012285"
                                 y3="-3.607492"
                                 z3="1.089308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.535763"
                                 y3="-5.106787"
                                 z3="0.237645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H12N4OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.21959999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12N4OS/c1-18-12-14-7-9(10(13)17)11(16-12)15-8-5-3-2-4-6-8/h2-7,15H,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,13,14,10,11,12,8,9,16,7,15,6,5,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2,17.1/rA:30SO1NN2N2NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;s3;s7;s8;s8;s5s9;s10;s11;s1s4s5;s2s6s9;s13s14;s1;s3;s10;s11;s12;s13;s14;s17;s6;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 6.821878 0.000000 5.133828 2.627212 0.000000 2.745986 4.307957 2.388816 0.000000 2.666691 4.885331 4.197999 2.441620 0.000000 6.795218 2.299159 4.281185 4.929678 4.287521 0.000000 4.020929 2.932577 1.369197 1.378129 2.828831 3.811450 0.000000 5.580063 3.820128 1.419344 3.024371 5.256813 5.673619 2.545982 0.000000 4.548260 2.429142 2.441283 2.457772 2.458114 2.471941 1.460110 3.822585 0.000000 7.004641 4.060027 2.408622 4.421377 6.549500 6.220486 3.743974 1.424637 4.805668 0.000000 5.030067 5.113176 2.518378 2.974574 5.411859 6.747562 3.149233 1.421070 4.594290 2.456216 0.000000 3.927894 3.721291 3.690518 2.761578 1.358314 2.929837 2.433783 4.975778 1.415585 6.097447 5.485064 0.000000 7.807675 5.449741 3.714705 5.430864 7.714654 7.627740 4.981281 2.458541 6.149411 1.407755 2.834591 7.390112 0.000000 6.110463 6.266806 3.781730 4.340391 6.781720 8.060193 4.551381 2.447233 5.985471 2.814583 1.411739 6.896470 2.439121 0.000000 1.811701 5.027099 3.600416 1.350835 1.374353 5.043772 2.337026 4.371097 2.738551 5.757245 4.257142 2.299186 6.781196 5.571816 0.000000 6.033500 1.289899 2.902918 3.820740 3.817718 1.380159 2.568278 4.293615 1.485531 4.888687 5.383842 2.550054 6.295706 6.683825 4.224081 0.000000 7.430513 6.422674 4.260489 5.408309 7.824990 8.457423 5.318409 2.844508 6.658891 2.448891 2.461531 7.744961 1.415337 1.413374 6.713151 7.085048 0.000000 1.877736 7.213060 4.983058 2.923288 4.123247 7.746882 4.283328 4.929107 5.302244 6.288776 3.967277 5.142445 6.793886 4.740758 2.849584 6.725178 6.139187 0.000000 5.994663 1.704289 1.049586 3.269189 4.672933 3.694034 2.001338 2.115909 2.475774 2.541961 3.429386 3.876411 3.948294 4.562871 4.338238 2.347721 4.783816 5.995542 0.000000 7.608915 3.446426 2.601422 4.908665 6.778481 5.720148 3.959682 2.184223 4.732853 1.096871 3.448433 6.114986 2.175308 3.911452 6.182869 4.480218 3.442689 7.104291 2.268298 0.000000 3.978796 5.373580 2.768157 2.262709 4.670851 6.686344 2.892458 2.168743 4.337044 3.438096 1.089253 4.977208 3.923743 2.188403 3.406895 5.383264 3.454595 2.887789 3.800810 4.340539 0.000000 4.729996 4.093241 4.619252 3.856832 2.064280 2.637711 3.453233 5.963797 2.194766 6.999434 6.555697 1.097057 8.333757 7.967295 3.273810 2.810548 8.769345 6.118007 4.631432 6.899503 6.072846 0.000000 8.889573 5.940621 4.576296 6.461003 8.685529 8.201283 5.901242 3.447312 6.964358 2.168012 3.930101 8.265440 1.095535 3.435843 7.811240 6.925592 2.182336 7.888268 4.616887 2.496503 5.019211 9.159112 0.000000 6.082907 7.239305 4.677298 4.776165 7.171130 8.912786 5.251339 3.436101 6.710310 3.910802 2.166874 7.472378 3.434073 1.096226 5.870598 7.550638 2.176764 4.480091 5.538801 5.007668 2.513494 8.564085 4.345005 0.000000 8.292428 7.472729 5.355376 6.425715 8.857860 9.539254 6.402271 3.939664 7.752328 3.441982 3.452658 8.823370 2.184015 2.183448 7.704256 8.169966 1.095159 6.865037 5.856090 4.348265 4.361004 9.855056 2.519875 2.513379 0.000000 6.559340 3.239619 4.888421 5.075270 3.927204 1.016446 4.161056 6.306570 2.708966 7.001663 7.250570 2.636358 8.406584 8.613712 4.914300 2.121727 9.136889 7.728168 4.460067 6.593367 7.045839 1.993257 9.047024 9.393067 10.228924 0.000000 7.796758 2.475695 4.864751 5.823040 5.306334 1.019232 4.617811 6.193132 3.384441 6.535612 7.378684 3.948352 7.924334 8.628008 6.030082 2.054918 8.881334 8.686141 4.108506 5.883465 7.433167 3.614788 8.378479 9.541564 9.940339 1.754794 0.000000 2.477535 6.945292 4.635360 2.827015 4.338534 7.645540 4.084932 4.471740 5.203387 5.788274 3.477861 5.212077 6.248590 4.212305 3.035750 6.559632 5.588080 1.099362 5.652177 6.626993 2.455960 6.224402 7.333084 3.982021 6.311561 7.707001 8.547412 0.000000 2.477448 6.935448 4.625061 2.819050 4.333824 7.639456 4.076006 4.461824 5.195597 5.775053 3.475399 5.205907 6.236986 4.211224 3.030465 6.551608 5.581606 1.099343 5.641175 6.611268 2.462093 6.218604 7.319770 3.987965 6.306384 7.702931 8.540770 1.804904 0.000000 2.416100 8.311840 6.072392 4.014656 4.967510 8.782336 5.380642 5.940336 6.358814 7.262390 4.869456 6.091626 7.651809 5.448023 3.796109 7.798712 6.861317 1.101153 7.090922 8.123824 3.826253 7.012665 8.737289 4.994278 7.476123 8.709581 9.736825 1.809208 1.809301 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4142369 0.3073486 0.1766418</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= 205 205 205 205 205 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 9316 NPrTT= 47384 LenC2= 8239 LenP2D= 26667.</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= 212 RedAO= T EigKep= 7.98D-04 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 203 203 203 204 204 MxSgAt= 30 MxSgA2= 30.</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">-1155.40274994613</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.36772626360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.035023682530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.62578330732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.258057043722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.59491456873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.030868738593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.72050706922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125592500491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.73069016667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010183097449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.73192938832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001239221649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.73235172183</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000422333512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.73238719580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035473964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.73238955500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002359204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.73243450920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044954196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.73243468125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000172053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.73243469144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.73243488780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000196364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.73243490403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.73243490475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.73243490480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.73243490484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.73243490483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1155.73243490</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">1.151688286352e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.422313466088e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.759611629461e+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=259882009.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155986 IEndB=      155986 NGot=   939524096 MDV=   684473780</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473780 LenY=   684428395</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=  22578 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">-1.83417346e-01 4.53362561e-01 -2.12252536e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">16 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031835731 -0.020223834 0.004914479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.061257599 0.031839373 0.000598696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011958012 0.002266666 0.000137270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005419639 0.013929387 -0.001804585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005216157 -0.011283070 0.001473998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001138843 -0.007280082 0.000822116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001709045 -0.010157917 0.000583666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018137908 0.011234464 0.001234166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002823428 0.000088628 0.000080690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003007706 0.002765660 -0.000428621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005947119 -0.007730167 -0.005355665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001997165 0.000472931 -0.001008388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009458684 0.005391444 0.003920583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000666104 -0.008212531 -0.003575141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000351131 0.027714745 -0.003191893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052358792 -0.009661172 -0.002484904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011070577 -0.003356266 0.001161604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030941954 -0.003280591 0.000615580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010762524 -0.012942625 0.001977732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002519422 0.003737172 0.001538551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000620868 0.001757406 0.000956137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001279995 -0.001903786 0.000663405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002888400 0.002083643 0.001620586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000788221 -0.003601443 -0.001938804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004821291 -0.001842269 0.000151973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011842554 -0.008279332 -0.000675843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005312336 0.007348297 0.000161368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000045024 -0.000028115 -0.003199400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002128742 0.001605606 0.000684679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003110760 -0.002452223 0.000365964</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.061257599</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012091758</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.74609423670</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.74615425130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060014609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.74615738510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003133791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.74615431704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003068051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.74615812033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003803284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.74615807994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000040387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.74615817241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.74615817821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.74615817856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.74615817863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.74615817864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1155.74615818</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.151091741521e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.394978358906e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.746226692011e+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=259882009.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155986 IEndB=      155986 NGot=   939524096 MDV=   684473780</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473780 LenY=   684428395</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=  22578 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">
                  <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="212">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="212">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="212">-88.103198 -18.758361 -14.041799 -14.038799 -14.014212 -14.011745 -10.033561 -10.009577 -10.003422 -9.969155 -9.955627 -9.942910 -9.924457 -9.909039 -9.908603 -9.907365 -9.904487 -9.900462 -7.704346 -5.727530 -5.721859 -5.714287 -0.969463 -0.930523 -0.885432 -0.848263 -0.822576 -0.776857 -0.752111 -0.718405 -0.680615 -0.676736 -0.640669 -0.609387 -0.584460 -0.574352 -0.552166 -0.546456 -0.521797 -0.500719 -0.480863 -0.469925 -0.450085 -0.441441 -0.417907 -0.416950 -0.402184 -0.391864 -0.388897 -0.386657 -0.375807 -0.373678 -0.371302 -0.358461 -0.354982 -0.321473 -0.315803 -0.305468 -0.301489 -0.287945 -0.264418 -0.259165 -0.250950 -0.232521 -0.227591 -0.212305 -0.209720 -0.191893 -0.096873 -0.072936 -0.038677 -0.017637 -0.011683 -0.000853 0.025225 0.037463 0.079323 0.084917 0.087791 0.105569 0.105843 0.115032 0.125108 0.132481 0.137243 0.147722 0.158822 0.158973 0.165395 0.176409 0.179607 0.185428 0.199930 0.207824 0.222910 0.225321 0.236463 0.238951 0.246047 0.259192 0.265856 0.272795 0.274870 0.277637 0.282390 0.296411 0.298072 0.309641 0.313485 0.332910 0.333186 0.335357 0.342093 0.351383 0.355248 0.360440 0.373132 0.379001 0.382411 0.386620 0.393882 0.395079 0.409771 0.414231 0.417989 0.418974 0.429052 0.437314 0.441040 0.465723 0.467396 0.484691 0.487721 0.497512 0.502773 0.521508 0.533562 0.549120 0.560090 0.567456 0.581076 0.596590 0.598527 0.619382 0.621438 0.628973 0.636162 0.650592 0.666720 0.694060 0.702328 0.711641 0.746336 0.749636 0.760876 0.773974 0.813074 0.828932 0.877499 0.895436 0.902731 0.913844 0.922960 0.926612 0.950151 0.953221 0.973452 0.983047 1.001909 1.023959 1.043406 1.075793 1.079252 1.080891 1.084682 1.123705 1.147512 1.173593 1.191005 1.212562 1.238196 1.264866 1.289632 1.369814 1.407581 1.424380 1.432666 1.491866 1.577370 1.715277 5.110719 5.123921 5.199509 7.425882 22.283766 22.353611 22.443007 22.533156 22.547447 22.555219 22.564774 22.588434 22.639425 22.680630 22.688982 22.779257 31.436968 31.512128 31.516702 31.564299 41.546868 191.680823</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3916.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-18T03:29:37.000+02:00</scalar>
               </property>
               <property>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">S O 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</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3050 1.6662 -0.0669</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6952</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-100.9548 -98.7756 -118.1120</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">21.5932 -0.8449 -0.5939</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.9927 7.1719 -12.1645 21.5932 -0.8449 -0.5939</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-80.8935 67.8435 -28.5906 -3.5518 125.1450 -11.1632 -12.1867 26.5820 -7.9427 0.1843</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4053.3718 -2847.0592 -141.4611 420.8155 -10.3833 318.4962 35.0068 12.0283 56.2401 -1105.3117 -849.6003 -593.8250 15.0593 -6.0660 19.8640</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">-1155.7461582</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.165E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.3E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.7119363,5.3321023,-9.0440386,16.053991,-0.6281942,-0.4415442</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H12N4O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1199897 0.655547 -0.0263274</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="2.28102846"
                        y3="-3.43745126"
                        z3="0.16759959">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000057530 0.000042698 0.000011792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000018274 -0.000017143 0.000011144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000005852 0.000060558 0.000022302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000039118 0.000039088 0.000006072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000007872 0.000037314 0.000006030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000019481 0.000008615 0.000010607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000061579 -0.000032790 0.000003129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000007023 0.000012328 -0.000011830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000005829 -0.000022169 -0.000002988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000004008 -0.000000972 -0.000002474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000007761 0.000003931 -0.000003796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000006569 -0.000064963 0.000004985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000004430 0.000010193 -0.000002324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000007352 -0.000004447 0.000000433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000018505 -0.000061128 -0.000017561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000044520 0.000046807 -0.000022153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000227 0.000001776 -0.000000853</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000093066 -0.000039982 -0.000004829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000008445 -0.000042861 -0.000003677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006087 0.000004680 -0.000000142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003497 0.000000366 0.000002630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001167 -0.000004933 -0.000001819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000086 0.000005406 -0.000002085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002173 0.000002166 -0.000001498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004537 0.000006571 -0.000001329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000694 -0.000011209 -0.000002683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004296 0.000003570 0.000001748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000006885 0.000002973 0.000000373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000004371 0.000011575 -0.000001151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003238 0.000001982 0.000001949</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.71310457"
                        y3="3.19893776"
                        z3="-0.02727227"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.50548751"
                        y3="0.87280174"
                        z3="0.05253222"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.83266613"
                        y3="-1.10538556"
                        z3="0.10312348"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.27001347"
                        y3="-0.96236373"
                        z3="0.08340574"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.00915366"
                        y3="3.31493687"
                        z3="-0.05618814"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.7227214"
                        y3="0.26772138"
                        z3="0.06153913"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.82209339"
                        y3="0.34319795"
                        z3="0.07712624"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.92555557"
                        y3="1.09471992"
                        z3="0.02713959"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.87547124"
                        y3="1.30229062"
                        z3="0.06586538"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.14120848"
                        y3="-1.04120252"
                        z3="0.1093887"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.15333334"
                        y3="0.39027643"
                        z3="0.0413715"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.22001792"
                        y3="0.88569088"
                        z3="0.08617061"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.49452374"
                        y3="-1.44263926"
                        z3="0.12918671"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.0738231"
                        y3="-1.63849357"
                        z3="0.11211067"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.84326574"
                        y3="2.57723406"
                        z3="-0.01959146"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.54077833"
                        y3="-0.49245426"
                        z3="0.11791183"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.49207943"
                        y3="-4.00721437"
                        z3="0.19802054"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.40948068"
                        y3="1.91754275"
                        z3="0.022035"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.63181437"
                        y3="2.37146775"
                        z3="0.0409941"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.33057706"
                        y3="-1.7687123"
                        z3="0.11827983"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.11339459"
                        y3="0.92066921"
                        z3="0.01900398"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.01749399"
                        y3="1.63678807"
                        z3="0.07716028"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.73116519"
                        y3="-2.51273751"
                        z3="0.15372914"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.58651805"
                        y3="-0.81735209"
                        z3="0.13352342"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.93923816"
                        y3="2.90493193"
                        z3="-0.05478182"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.91485823"
                        y3="4.32933354"
                        z3="-0.08685937"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.02218365"
                        y3="-3.67305716"
                        z3="-0.71437757"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.01228536"
                        y3="-3.60749246"
                        z3="1.08930813"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.53576312"
                        y3="-5.10678681"
                        z3="0.23764482"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.21959999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H12N4OS/c1-18-12-14-7-9(10(13)17)11(16-12)15-8-5-3-2-4-6-8/h2-7,15H,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,13,14,10,11,12,8,9,16,7,15,6,5,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2,17.1/rA:30SO1NN2N2NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;s3;s7;s8;s8;s5s9;s10;s11;s1s4s5;s2s6s9;s13s14;s1;s3;s10;s11;s12;s13;s14;s17;s6;s6;s18;s18;s18;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000295821</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H12N4OS)]</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="2.28103"
                        y3="-3.43745"
                        z3="0.1676"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.71311"
                        y3="3.19894"
                        z3="-0.02727"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.50549"
                        y3="0.8728"
                        z3="0.05253"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.83267"
                        y3="-1.10539"
                        z3="0.10312"/>
                  <atom elementType="N"
                        id="a5"
                        x3="3.27001"
                        y3="-0.96236"
                        z3="0.08341"/>
                  <atom elementType="N"
                        id="a6"
                        x3="3.00915"
                        y3="3.31494"
                        z3="-0.05619"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.72272"
                        y3="0.26772"
                        z3="0.06154"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.82209"
                        y3="0.3432"
                        z3="0.07713"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.92556"
                        y3="1.09472"
                        z3="0.02714"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.87547"
                        y3="1.30229"
                        z3="0.06587"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.14121"
                        y3="-1.0412"
                        z3="0.10939"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.15333"
                        y3="0.39028"
                        z3="0.04137"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.22002"
                        y3="0.88569"
                        z3="0.08617"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.49452"
                        y3="-1.44264"
                        z3="0.12919"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.07382"
                        y3="-1.63849"
                        z3="0.11211"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.84327"
                        y3="2.57723"
                        z3="-0.01959"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.54078"
                        y3="-0.49245"
                        z3="0.11791"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.49208"
                        y3="-4.00721"
                        z3="0.19802"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.40948"
                        y3="1.91754"
                        z3="0.02204"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.63181"
                        y3="2.37147"
                        z3="0.04099"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.33058"
                        y3="-1.76871"
                        z3="0.11828"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.11339"
                        y3="0.92067"
                        z3="0.0190"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.01749"
                        y3="1.63679"
                        z3="0.07716"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.73117"
                        y3="-2.51274"
                        z3="0.15373"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.58652"
                        y3="-0.81735"
                        z3="0.13352"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.93924"
                        y3="2.90493"
                        z3="-0.05478"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.91486"
                        y3="4.32933"
                        z3="-0.08686"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.02218"
                        y3="-3.67306"
                        z3="-0.71438"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.01229"
                        y3="-3.60749"
                        z3="1.08931"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.53576"
                        y3="-5.10679"
                        z3="0.23765"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <formula concise="C12H12N4OS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.21959999999984</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/C12H12N4OS/c1-18-12-14-7-9(10(13)17)11(16-12)15-8-5-3-2-4-6-8/h2-7,15H,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,13,14,10,11,12,8,9,16,7,15,6,5,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2,17.1/rA:30SO1NN2N2NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;s3;s7;s8;s8;s5s9;s10;s11;s1s4s5;s2s6s9;s13s14;s1;s3;s10;s11;s12;s13;s14;s17;s6;s6;s18;s18;s18;/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-6219.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=000295821-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">000295821</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">32 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">31.9720718 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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">0.000148 0.000039 0.040235 0.009481</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">-1.149221e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1341.9137794753</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">492</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="2.281028"
                                 y3="-3.437451"
                                 z3="0.1676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.713105"
                                 y3="3.198938"
                                 z3="-0.027272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.505488"
                                 y3="0.872802"
                                 z3="0.052532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.832666"
                                 y3="-1.105386"
                                 z3="0.103123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="3.270013"
                                 y3="-0.962364"
                                 z3="0.083406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="3.009154"
                                 y3="3.314937"
                                 z3="-0.056188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.722721"
                                 y3="0.267721"
                                 z3="0.061539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.822093"
                                 y3="0.343198"
                                 z3="0.077126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.925556"
                                 y3="1.09472"
                                 z3="0.02714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.875471"
                                 y3="1.302291"
                                 z3="0.065865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.141208"
                                 y3="-1.041203"
                                 z3="0.109389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.153333"
                                 y3="0.390276"
                                 z3="0.041372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.220018"
                                 y3="0.885691"
                                 z3="0.086171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.494524"
                                 y3="-1.442639"
                                 z3="0.129187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.073823"
                                 y3="-1.638494"
                                 z3="0.112111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.843266"
                                 y3="2.577234"
                                 z3="-0.019591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.540778"
                                 y3="-0.492454"
                                 z3="0.117912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.492079"
                                 y3="-4.007214"
                                 z3="0.198021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.409481"
                                 y3="1.917543"
                                 z3="0.022035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.631814"
                                 y3="2.371468"
                                 z3="0.040994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.330577"
                                 y3="-1.768712"
                                 z3="0.11828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.113395"
                                 y3="0.920669"
                                 z3="0.019004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.017494"
                                 y3="1.636788"
                                 z3="0.07716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.731165"
                                 y3="-2.512738"
                                 z3="0.153729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.586518"
                                 y3="-0.817352"
                                 z3="0.133523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.939238"
                                 y3="2.904932"
                                 z3="-0.054782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.914858"
                                 y3="4.329334"
                                 z3="-0.086859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.022184"
                                 y3="-3.673057"
                                 z3="-0.714378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.012285"
                                 y3="-3.607492"
                                 z3="1.089308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.535763"
                                 y3="-5.106787"
                                 z3="0.237645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H12N4OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.21959999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12N4OS/c1-18-12-14-7-9(10(13)17)11(16-12)15-8-5-3-2-4-6-8/h2-7,15H,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,13,14,10,11,12,8,9,16,7,15,6,5,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2,17.1/rA:30SO1NN2N2NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;s3;s7;s8;s8;s5s9;s10;s11;s1s4s5;s2s6s9;s13s14;s1;s3;s10;s11;s12;s13;s14;s17;s6;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 6.821878 0.000000 5.133828 2.627213 0.000000 2.745986 4.307958 2.388816 0.000000 2.666690 4.885331 4.197999 2.441619 0.000000 6.795218 2.299159 4.281186 4.929679 4.287521 0.000000 4.020929 2.932578 1.369197 1.378129 2.828831 3.811451 0.000000 5.580062 3.820128 1.419343 3.024370 5.256812 5.673619 2.545981 0.000000 4.548259 2.429142 2.441284 2.457773 2.458114 2.471941 1.460111 3.822585 0.000000 7.004640 4.060027 2.408622 4.421377 6.549499 6.220486 3.743974 1.424637 4.805668 0.000000 5.030066 5.113177 2.518378 2.974573 5.411858 6.747563 3.149232 1.421071 4.594290 2.456217 0.000000 3.927893 3.721291 3.690519 2.761578 1.358314 2.929837 2.433783 4.975777 1.415585 6.097446 5.485064 0.000000 7.807675 5.449742 3.714705 5.430865 7.714654 7.627741 4.981281 2.458541 6.149411 1.407755 2.834592 7.390111 0.000000 6.110462 6.266806 3.781730 4.340391 6.781720 8.060194 4.551380 2.447233 5.985472 2.814583 1.411739 6.896469 2.439121 0.000000 1.811701 5.027100 3.600417 1.350835 1.374353 5.043773 2.337026 4.371097 2.738551 5.757245 4.257141 2.299185 6.781196 5.571816 0.000000 6.033499 1.289899 2.902918 3.820741 3.817718 1.380159 2.568278 4.293615 1.485531 4.888687 5.383842 2.550054 6.295706 6.683825 4.224081 0.000000 7.430512 6.422674 4.260489 5.408309 7.824990 8.457423 5.318408 2.844508 6.658892 2.448891 2.461531 7.744961 1.415337 1.413374 6.713150 7.085048 0.000000 1.877736 7.213060 4.983058 2.923288 4.123247 7.746882 4.283327 4.929107 5.302244 6.288776 3.967276 5.142444 6.793886 4.740758 2.849584 6.725178 6.139186 0.000000 5.994663 1.704290 1.049586 3.269190 4.672933 3.694035 2.001338 2.115909 2.475775 2.541960 3.429386 3.876411 3.948294 4.562871 4.338238 2.347721 4.783816 5.995542 0.000000 7.608915 3.446426 2.601422 4.908665 6.778480 5.720148 3.959682 2.184224 4.732853 1.096871 3.448434 6.114986 2.175308 3.911452 6.182869 4.480218 3.442689 7.104291 2.268297 0.000000 3.978795 5.373581 2.768157 2.262709 4.670850 6.686344 2.892458 2.168743 4.337044 3.438096 1.089253 4.977207 3.923743 2.188403 3.406895 5.383264 3.454595 2.887789 3.800810 4.340539 0.000000 4.729996 4.093241 4.619253 3.856833 2.064281 2.637711 3.453233 5.963797 2.194766 6.999434 6.555698 1.097058 8.333757 7.967295 3.273811 2.810548 8.769345 6.118007 4.631433 6.899503 6.072846 0.000000 8.889573 5.940621 4.576295 6.461003 8.685528 8.201283 5.901242 3.447312 6.964358 2.168013 3.930101 8.265439 1.095535 3.435843 7.811240 6.925592 2.182336 7.888267 4.616887 2.496504 5.019211 9.159113 0.000000 6.082906 7.239305 4.677298 4.776165 7.171129 8.912786 5.251338 3.436102 6.710311 3.910803 2.166874 7.472378 3.434074 1.096227 5.870598 7.550638 2.176764 4.480090 5.538801 5.007669 2.513494 8.564085 4.345005 0.000000 8.292428 7.472730 5.355375 6.425715 8.857860 9.539255 6.402270 3.939664 7.752328 3.441982 3.452659 8.823370 2.184015 2.183447 7.704256 8.169966 1.095160 6.865036 5.856090 4.348265 4.361004 9.855057 2.519875 2.513380 0.000000 6.559340 3.239619 4.888421 5.075271 3.927205 1.016446 4.161057 6.306569 2.708965 7.001662 7.250569 2.636359 8.406584 8.613712 4.914300 2.121726 9.136888 7.728168 4.460067 6.593366 7.045839 1.993257 9.047024 9.393067 10.228924 0.000000 7.796758 2.475694 4.864752 5.823040 5.306335 1.019232 4.617812 6.193131 3.384441 6.535612 7.378684 3.948353 7.924334 8.628008 6.030083 2.054918 8.881333 8.686141 4.108506 5.883465 7.433167 3.614788 8.378479 9.541565 9.940339 1.754795 0.000000 2.477535 6.945292 4.635361 2.827014 4.338534 7.645540 4.084931 4.471740 5.203387 5.788274 3.477860 5.212076 6.248590 4.212305 3.035750 6.559632 5.588080 1.099363 5.652178 6.626993 2.455960 6.224402 7.333083 3.982021 6.311561 7.707001 8.547412 0.000000 2.477447 6.935447 4.625061 2.819049 4.333823 7.639455 4.076005 4.461823 5.195597 5.775053 3.475398 5.205906 6.236986 4.211224 3.030464 6.551608 5.581606 1.099342 5.641174 6.611267 2.462093 6.218603 7.319770 3.987965 6.306384 7.702931 8.540769 1.804904 0.000000 2.416100 8.311841 6.072393 4.014655 4.967510 8.782337 5.380641 5.940336 6.358815 7.262390 4.869455 6.091625 7.651810 5.448023 3.796109 7.798712 6.861317 1.101154 7.090923 8.123824 3.826254 7.012666 8.737289 4.994277 7.476123 8.709581 9.736826 1.809208 1.809302 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H12N4OS</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="-2.231741"
                                 y3="3.123075"
                                 z3="0.002879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.339994"
                                 y3="-3.431261"
                                 z3="0.001774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.762986"
                                 y3="-1.046794"
                                 z3="0.001472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.670666"
                                 y3="0.863988"
                                 z3="0.000308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.098084"
                                 y3="0.601035"
                                 z3="0.0018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-2.627668"
                                 y3="-3.660591"
                                 z3="-0.007734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.493463"
                                 y3="-0.502702"
                                 z3="0.000294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.052027"
                                 y3="-0.452736"
                                 z3="0.000665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.654283"
                                 y3="-1.388377"
                                 z3="-0.00032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.15128"
                                 y3="-1.358889"
                                 z3="0.011702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.302752"
                                 y3="0.945985"
                                 z3="-0.011942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.915165"
                                 y3="-0.744906"
                                 z3="0.000659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.473771"
                                 y3="-0.876406"
                                 z3="0.009898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.634745"
                                 y3="1.413743"
                                 z3="-0.013846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.936502"
                                 y3="1.335593"
                                 z3="0.001417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.499341"
                                 y3="-2.865805"
                                 z3="-0.001917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.726444"
                                 y3="0.516133"
                                 z3="-0.003048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.472881"
                                 y3="3.780575"
                                 z3="0.003404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.718379"
                                 y3="-2.095429"
                                 z3="0.003841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.960438"
                                 y3="-2.438986"
                                 z3="0.021464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.457339"
                                 y3="1.632778"
                                 z3="-0.019885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.84805"
                                 y3="-1.322193"
                                 z3="0.001259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.307206"
                                 y3="-1.587397"
                                 z3="0.018539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.818533"
                                 y3="2.494407"
                                 z3="-0.023918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.754985"
                                 y3="0.892265"
                                 z3="-0.004661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.576792"
                                 y3="-3.296858"
                                 z3="-0.012553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.483701"
                                 y3="-4.669604"
                                 z3="-0.007785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.052308"
                                 y3="3.443821"
                                 z3="-0.901788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.05533"
                                 y3="3.433998"
                                 z3="0.903088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.570445"
                                 y3="4.877381"
                                 z3="0.009431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                        </bondArray>
                        <formula concise="C12H12N4OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.21959999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12N4OS/c1-18-12-14-7-9(10(13)17)11(16-12)15-8-5-3-2-4-6-8/h2-7,15H,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,13,14,10,11,12,8,9,16,7,15,6,5,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2,17.1/rA:30SO1NN2N2NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;s3;s7;s8;s8;s5s9;s10;s11;s1s4s5;s2s6s9;s13s14;s1;s3;s10;s11;s12;s13;s14;s17;s6;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4142369 0.3073486 0.1766418</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= 9316 NPrTT= 47384 LenC2= 8239 LenP2D= 26667.</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= 212 RedAO= T EigKep= 7.98D-04 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 204 204 204 204 204 MxSgAt= 30 MxSgA2= 30.</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">-1155.42387348100</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.34605472585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.077818755140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.61852858007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.272473854220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.56540794355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.053120636525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.72074413143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155336187879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.74373673465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022992603223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.74538636615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001649631499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.74601014057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000623774421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.74607367116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063530589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.74607636761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002696454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.74612668834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050320722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.74612660647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000081867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.74612692573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000319260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.74612705332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.74612708464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.74612708595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.74612708602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.74612708601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1155.74612708605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1155.74612709</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">1.151091989569e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.394978903107e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.746227006976e+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=259882357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156334 IEndB=      156334 NGot=   939524096 MDV=   684473432</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473432 LenY=   684428047</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=  22578 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523580 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=259735060.</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= 22578 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 1.05D-14 1.08D-09 XBig12= 7.87D+02 2.11D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 1.05D-14 1.08D-09 XBig12= 2.39D+02 4.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 1.05D-14 1.08D-09 XBig12= 1.29D+00 1.51D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 1.05D-14 1.08D-09 XBig12= 1.04D-03 3.62D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.05D-14 1.08D-09 XBig12= 2.24D-07 9.19D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.05D-14 1.08D-09 XBig12= 2.91D-11 7.07D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.05D-14 1.08D-09 XBig12= 3.43D-15 1.45D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 457 with 93 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 201.82 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">280.457 5.717 253.529 0.105 -0.237 71.468</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">563.747 -21.758 528.016 0.319 -0.837 108.080</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">PT1965S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-18T03:37:56.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-88.10319 -18.75836 -14.04180 -14.03880 -14.01421 -14.01174 -10.03356 -10.00958 -10.00341 -9.96915 -9.95562 -9.94291 -9.92446 -9.90903 -9.90860 -9.90736 -9.90448 -9.90045 -7.70434 -5.72752 -5.72185 -5.71428 -0.96946 -0.93052 -0.88543 -0.84826 -0.82257 -0.77685 -0.75211 -0.71840 -0.68061 -0.67673 -0.64067 -0.60939 -0.58446 -0.57435 -0.55216 -0.54645 -0.52179 -0.50072 -0.48086 -0.46992 -0.45008 -0.44144 -0.41791 -0.41695 -0.40218 -0.39186 -0.38890 -0.38666 -0.37581 -0.37368 -0.37130 -0.35846 -0.35498 -0.32147 -0.31579 -0.30547 -0.30149 -0.28794 -0.26442 -0.25917 -0.25095 -0.23252 -0.22759 -0.21230 -0.20972 -0.19189</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="144">-0.09687 -0.07293 -0.03867 -0.01763 -0.01168 -0.00086 0.02523 0.03747 0.07933 0.08492 0.08780 0.10558 0.10584 0.11503 0.12511 0.13249 0.13725 0.14773 0.15882 0.15897 0.16540 0.17641 0.17960 0.18543 0.19994 0.20783 0.22291 0.22531 0.23646 0.23895 0.24605 0.25921 0.26586 0.27280 0.27494 0.27764 0.28239 0.29641 0.29808 0.30965 0.31349 0.33290 0.33319 0.33536 0.34209 0.35139 0.35525 0.36044 0.37313 0.37901 0.38240 0.38663 0.39396 0.39508 0.40978 0.41424 0.41800 0.41909 0.42905 0.43732 0.44103 0.46572 0.46739 0.48469 0.48772 0.49751 0.50279 0.52151 0.53356 0.54912 0.56008 0.56746 0.58107 0.59659 0.59853 0.61938 0.62143 0.62894 0.63615 0.65060 0.66673 0.69405 0.70232 0.71164 0.74634 0.74964 0.76088 0.77397 0.81307 0.82892 0.87751 0.89544 0.90274 0.91385 0.92296 0.92662 0.95015 0.95322 0.97347 0.98307 1.00192 1.02394 1.04340 1.07579 1.07925 1.08088 1.08468 1.12372 1.14751 1.17359 1.19099 1.21256 1.23819 1.26487 1.28963 1.36981 1.40758 1.42436 1.43267 1.49187 1.57737 1.71528 5.11073 5.12391 5.19951 7.42590 22.28377 22.35361 22.44302 22.53316 22.54745 22.55523 22.56478 22.58843 22.63943 22.68063 22.68898 22.77926 31.43697 31.51213 31.51670 31.56430 41.54687 191.68083</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">S O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">0.291922 -0.342936 -0.452445 -0.028430 0.031291 -0.630654 0.191804 0.423817 0.054511 -0.445885 -0.336639 -0.358168 -0.199436 -0.218430 -0.402076 0.219261 -0.257883 -0.835226 0.380382 0.242028 0.303716 0.218057 0.227230 0.222562 0.228686 0.324994 0.345291 0.276788 0.277559 0.248309</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">S O 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="18">0.291922 -0.342936 -0.072063 -0.028430 0.031291 0.039631 0.191804 0.423817 0.054511 -0.203856 -0.032923 -0.140111 0.027795 0.004132 -0.402076 0.219261 -0.029198 -0.032571</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">-8.76752452e-02 -6.61140986e-01 -5.32260719e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.80457084e+02 5.71742015e+00 2.53529374e+02 1.05186352e-01 -2.36556940e-01 7.14681042e+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">-8.5191 -8.1887 -0.0011 -0.0007 0.0012 1.3077 9.8121 36.1416 49.8560</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="84">5.7831 36.1409 49.8525 79.0260 86.1096 103.3176 152.1147 161.9175 185.4610 198.7470 246.7880 258.5172 289.6690 301.3055 332.2727 377.2854 390.7398 410.2469 478.3609 494.7145 505.9476 514.7449 569.8987 576.7334 607.0624 618.6738 649.8022 663.7725 680.7996 697.9950 716.5874 758.2670 768.2659 784.7103 832.0794 845.8298 906.1664 919.7136 938.1587 969.0121 981.2049 983.9401 985.9008 995.3395 998.6166 1024.4183 1034.3503 1053.7524 1085.8676 1170.6568 1180.1169 1186.3333 1206.7923 1248.8692 1304.0286 1322.0600 1342.5978 1367.1903 1372.7486 1395.3375 1411.5796 1436.8881 1439.7005 1453.0038 1457.9284 1489.4677 1522.6490 1570.0327 1583.0317 1612.1668 1620.2202 1659.9552 3019.6171 3067.5078 3109.9517 3122.4902 3130.0266 3143.4829 3144.5448 3148.1456 3165.0379 3212.4912 3536.7283 3687.9627</array>
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                        z3="-0.027272"/>
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                        z3="0.052532"/>
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                        id="a4"
                        x3="0.832666"
                        y3="-1.105386"
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                        x3="3.270013"
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                        y3="3.314937"
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                        z3="0.02714"/>
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                        z3="0.065865"/>
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                        id="a11"
                        x3="-2.141208"
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                        id="a12"
                        x3="3.153333"
                        y3="0.390276"
                        z3="0.041372"/>
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                        id="a13"
                        x3="-4.220018"
                        y3="0.885691"
                        z3="0.086171"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.494524"
                        y3="-1.442639"
                        z3="0.129187"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.073823"
                        y3="-1.638494"
                        z3="0.112111"/>
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                        id="a16"
                        x3="1.843266"
                        y3="2.577234"
                        z3="-0.019591"/>
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                        id="a17"
                        x3="-4.540778"
                        y3="-0.492454"
                        z3="0.117912"/>
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                        id="a18"
                        x3="0.492079"
                        y3="-4.007214"
                        z3="0.198021"/>
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                        id="a19"
                        x3="-0.409481"
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                        z3="0.022035"/>
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                        id="a20"
                        x3="-2.631814"
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                        z3="0.040994"/>
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                        id="a21"
                        x3="-1.330577"
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                        x3="4.113395"
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                        z3="0.019004"/>
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                        x3="-5.017494"
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                        z3="0.07716"/>
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                        id="a24"
                        x3="-3.731165"
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                        id="a25"
                        x3="-5.586518"
                        y3="-0.817352"
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                        id="a26"
                        x3="3.939238"
                        y3="2.904932"
                        z3="-0.054782"/>
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                        x3="2.914858"
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                        z3="-0.086859"/>
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                        x3="-0.022184"
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                        id="a29"
                        x3="-0.012285"
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                        z3="1.089308"/>
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                        id="a30"
                        x3="0.535763"
                        y3="-5.106787"
                        z3="0.237645"/>
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               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.21959999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H12N4OS/c1-18-12-14-7-9(10(13)17)11(16-12)15-8-5-3-2-4-6-8/h2-7,15H,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,13,14,10,11,12,8,9,16,7,15,6,5,3,4,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2,17.1/rA:30SO1NN2N2NC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;s3s4;s3;s7;s8;s8;s5s9;s10;s11;s1s4s5;s2s6s9;s13s14;s1;s3;s10;s11;s12;s13;s14;s17;s6;s6;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
