<?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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200431</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="5.44393"
                        y3="0.51026"
                        z3="-0.48056"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.65152"
                        y3="-0.75289"
                        z3="-0.10341"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.33064"
                        y3="1.10478"
                        z3="0.10899"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.53158"
                        y3="-0.02095"
                        z3="-0.1133"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.61953"
                        y3="0.67064"
                        z3="0.11841"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.92619"
                        y3="0.07302"
                        z3="-0.1875"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.32504"
                        y3="-1.17738"
                        z3="-0.24896"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.85134"
                        y3="-1.46519"
                        z3="-0.14414"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.86105"
                        y3="1.35313"
                        z3="0.30104"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.72257"
                        y3="-1.07445"
                        z3="-0.04112"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.54447"
                        y3="1.32056"
                        z3="-0.40625"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.02322"
                        y3="-0.77627"
                        z3="0.03459"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.02733"
                        y3="0.64042"
                        z3="0.25869"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.11604"
                        y3="-0.98425"
                        z3="-0.12127"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.93246"
                        y3="1.41429"
                        z3="-0.48534"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.71105"
                        y3="0.25696"
                        z3="-0.34413"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.21518"
                        y3="-1.08397"
                        z3="-0.13807"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.03921"
                        y3="-2.19138"
                        z3="-0.43579"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.79877"
                        y3="-2.54157"
                        z3="-0.31727"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.82538"
                        y3="2.43068"
                        z3="0.46956"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.25981"
                        y3="-2.04274"
                        z3="0.14222"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.92543"
                        y3="2.21669"
                        z3="-0.50804"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.97699"
                        y3="-1.30235"
                        z3="0.0084"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.98948"
                        y3="1.13526"
                        z3="0.3949"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.71251"
                        y3="-1.88658"
                        z3="-0.00733"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.39936"
                        y3="2.38579"
                        z3="-0.65386"/>
                  <atom elementType="H"
                        id="a27"
                        x3="7.30342"
                        y3="-0.93185"
                        z3="-0.18247"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.94936"
                        y3="-1.84202"
                        z3="-0.88296"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.96771"
                        y3="-1.45834"
                        z3="0.86156"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
               </bondArray>
               <formula concise="C 14 H 12 N 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.2281999999999</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/C14H12N2S/c1-17-12-7-5-11(6-8-12)13-10-16-9-3-2-4-14(16)15-13/h2-10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,12,9,10,11,14,15,8,7,6,16,4,5,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:29SNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2s4;s2;s5;s6;s6;s8;s9s12;s10;s11;s1s14s15;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;/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-21839.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=000200431.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000200431</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="29">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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 2 2 3 3 4 4 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">16 17 5 7 8 4 5 6 7 9 10 11 18 12 19 13 20 14 21 15 22 13 23 24 16 25 16 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.7566 1.8038 1.4411 1.4003 1.3959 1.3983 1.3601 1.4627 1.409 1.4285 1.4044 1.4094 1.07 1.3711 1.0915 1.3675 1.0912 1.3987 1.0887 1.3934 1.0939 1.4343 1.0896 1.0905 1.3944 1.0876 1.402 1.091 1.0997 1.0955 1.0957</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="50">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">16 5 5 7 4 3 3 6 2 2 3 4 4 10 2 2 4 2 2 12 5 5 13 6 6 14 6 6 15 8 8 13 9 9 12 10 10 16 11 11 16 1 1 14 1 1 1 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 2 2 3 4 4 4 5 5 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 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">17 7 8 8 5 6 7 7 3 9 9 10 11 11 4 18 18 12 19 19 13 20 20 14 21 21 15 22 22 13 23 23 12 24 24 16 25 25 16 26 26 14 15 15 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">106.2366 107.1231 121.8455 131.0315 106.5988 121.7274 110.7484 127.5237 109.5897 118.187 132.2234 120.4891 120.1289 119.382 105.9399 123.9512 130.1053 118.3231 117.8034 123.8735 119.2284 117.588 123.1835 120.4164 120.2115 119.3711 120.3532 119.4266 120.2192 121.2727 120.1619 118.5655 121.1433 120.8062 118.0505 119.4517 119.1339 121.4144 119.4685 119.6687 120.8627 124.1753 114.8972 120.9264 107.0489 112.2545 112.2481 107.9613 107.9133 109.213</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">17 17 16 16 16 7 7 8 8 5 5 8 8 5 5 7 7 5 5 4 4 3 3 7 7 3 3 6 6 2 2 3 3 4 4 11 11 4 4 10 10 2 2 19 19 5 5 20 20 6 6 21 21 6 6 22 22 8 8 23 23 10 10 25 25 11 11 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">16 16 17 17 17 5 5 5 5 7 7 7 7 8 8 8 8 4 4 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">14 15 27 28 29 3 9 3 9 4 18 4 18 12 19 12 19 6 7 2 9 10 11 10 11 2 18 2 18 13 20 13 20 14 21 14 21 15 22 15 22 13 23 13 23 12 24 12 24 16 25 16 25 16 26 16 26 9 24 9 24 1 15 1 15 1 14 1 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">-4.6716 175.7139 -177.8993 63.8066 -59.6674 0.0464 -179.9291 -179.9492 0.0753 0.0445 -179.3323 -179.9605 0.6628 -0.0422 179.9497 179.9633 -0.0447 179.9127 0.1493 -0.1179 179.8529 162.3546 -17.5989 -17.9244 162.1221 -0.12 179.2041 -179.8662 -0.5421 -0.0523 179.9234 179.979 -0.0454 179.5701 -0.8102 -0.476 179.1436 -179.6336 0.7047 0.4124 -179.2493 -0.0131 179.991 179.9955 -0.0004 -0.0004 179.9962 -179.9745 0.022 0.1921 -179.847 -179.4307 0.5302 -0.0661 -179.9313 179.593 -0.2722 0.0351 -179.9615 -179.9689 0.0345 -179.4308 0.1616 0.6092 -179.7984 179.4039 -0.2243 -0.7325 179.6393</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">160</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 8515 NPrTT= 43170 LenC2= 7259 LenP2D= 23749.</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= 202 RedAO= T EigKep= 6.50D-04 NBF= 202</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 160</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="81">0.00262 0.00319 0.00868 0.01546 0.01657 0.01682 0.01726 0.01771 0.01880 0.01905 0.01929 0.01966 0.02019 0.02060 0.02071 0.02075 0.02104 0.02119 0.02132 0.02137 0.02145 0.02206 0.02291 0.04412 0.09737 0.10393 0.11648 0.15986 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16029 0.16043 0.16144 0.16244 0.21233 0.22023 0.22034 0.22623 0.23167 0.23938 0.24440 0.24707 0.24971 0.25002 0.25063 0.25258 0.28694 0.31402 0.33847 0.34166 0.34267 0.34384 0.34646 0.34676 0.34732 0.34770 0.34875 0.34998 0.35146 0.35366 0.36958 0.37405 0.39576 0.40121 0.41545 0.41667 0.42004 0.42917 0.44664 0.44908 0.45554 0.45789 0.46249 0.49030 0.49466 0.51263 0.51824</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.15630024D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00134092 0.00000191 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000149 0.00000024 0.00000024</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="150">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 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="150">3.46263 3.54520 2.72757 2.63540 2.62529 2.64912 2.56362 2.77934 2.66945 2.68714 2.68181 2.68905 2.05197 2.62418 2.06435 2.64016 2.06471 2.66463 2.07179 2.65523 2.06775 2.71457 2.06562 2.06758 2.67537 2.06794 2.68465 2.07095 2.08032 2.08106 2.08101 1.79147 1.86070 2.12622 2.29626 1.85083 2.11419 1.93175 2.23725 1.92624 2.06467 2.29228 2.13341 2.08749 2.06229 1.85527 2.12512 2.30279 2.08036 2.04544 2.15739 2.08844 2.05854 2.13620 2.11594 2.09736 2.06989 2.11133 2.06302 2.10884 2.10524 2.07336 2.10459 2.10144 2.09622 2.08552 2.09514 2.07700 2.11105 2.10016 2.09015 2.09287 2.16807 2.03359 2.08152 1.83766 1.93297 1.93316 1.91101 1.91090 1.93556 0.00466 -3.13772 3.13918 1.07511 -1.07997 0.00079 -3.14139 -3.14112 -0.00012 -0.00044 -3.14126 3.14151 0.00069 0.00004 -3.14146 3.14123 -0.00027 3.14147 0.00051 -0.00079 3.14149 -3.14117 0.00001 -0.00034 3.14084 -0.00003 3.14068 -3.14093 -0.00022 0.00008 -3.14149 3.14093 -0.00063 3.14134 -0.00007 0.00015 -3.14126 -3.14113 0.00012 0.00007 3.14132 0.00007 -3.14149 3.14157 0.00001 0.00003 -3.14159 -3.14159 -0.00003 -0.00011 3.14147 3.14130 -0.00030 -0.00033 3.14104 -3.14157 -0.00019 -0.00011 3.14152 3.14145 -0.00011 3.14063 -0.00015 -0.00095 3.14145 -3.14047 0.00037 0.00134 -3.14100</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="150">0.00015 -0.00007 -0.00002 0.00000 -0.00002 0.00005 0.00001 -0.00005 -0.00001 -0.00003 0.00002 0.00003 0.00003 0.00003 0.00000 0.00006 0.00000 -0.00006 0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00008 0.00001 0.00003 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00004 0.00004 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00000 0.00006 -0.00006 0.00003 0.00003 0.00000 -0.00003 0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="150">-0.00020 -0.00040 -0.00003 -0.00004 0.00005 -0.00003 -0.00001 0.00005 0.00002 0.00003 0.00000 -0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00003 0.00000 0.00010 0.00000 0.00001 0.00008 -0.00001 0.00011 0.00001 0.00006 0.00006 0.00007 0.00034 -0.00005 0.00007 -0.00002 -0.00004 0.00003 0.00000 -0.00003 0.00006 -0.00004 -0.00003 -0.00003 0.00004 -0.00001 0.00002 0.00008 -0.00011 -0.00003 -0.00006 0.00009 0.00000 -0.00009 0.00009 -0.00001 -0.00004 0.00005 0.00000 0.00003 -0.00002 -0.00002 0.00012 -0.00010 0.00002 0.00009 -0.00011 0.00009 -0.00004 -0.00005 0.00009 -0.00004 -0.00005 0.00012 0.00004 -0.00017 0.00021 0.00025 0.00017 -0.00020 -0.00017 -0.00024 -0.00059 -0.00050 0.00058 0.00057 0.00059 -0.00018 -0.00001 -0.00011 0.00007 0.00000 -0.00008 -0.00008 -0.00017 -0.00001 -0.00007 0.00008 0.00002 -0.00013 -0.00028 0.00028 0.00008 -0.00119 -0.00117 -0.00101 -0.00098 0.00017 0.00027 0.00000 0.00010 -0.00007 -0.00010 0.00014 0.00012 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00005 0.00002 -0.00003 -0.00002 0.00003 0.00005 0.00003 0.00000 0.00005 0.00002 0.00002 0.00004 0.00000 0.00002 -0.00007 -0.00007 -0.00005 -0.00004 0.00003 0.00006 0.00001 0.00004 0.00005 -0.00004 0.00003 -0.00006 -0.00002 0.00007 -0.00002 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="150">0.00036 -0.00032 -0.00007 0.00000 -0.00003 0.00014 0.00002 -0.00014 -0.00001 -0.00006 0.00009 0.00009 0.00005 0.00007 0.00001 0.00012 0.00000 -0.00013 0.00003 -0.00008 0.00000 -0.00004 0.00000 -0.00001 0.00014 0.00007 0.00002 0.00005 -0.00001 0.00004 0.00005 -0.00048 0.00011 -0.00012 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00005 0.00015 -0.00010 0.00019 -0.00005 -0.00013 -0.00005 -0.00006 0.00011 0.00004 -0.00011 0.00006 -0.00003 0.00011 -0.00007 0.00006 0.00006 -0.00012 0.00007 -0.00001 -0.00006 0.00005 -0.00015 0.00010 -0.00009 -0.00003 0.00012 0.00007 0.00002 -0.00009 0.00007 0.00004 -0.00011 -0.00013 0.00026 -0.00014 0.00006 0.00022 0.00006 -0.00012 0.00000 -0.00021 -0.00187 -0.00166 0.00324 0.00324 0.00331 -0.00147 -0.00072 -0.00065 0.00009 0.00101 0.00025 0.00008 -0.00067 -0.00002 -0.00028 0.00102 0.00077 -0.00076 -0.00064 0.00128 0.00041 0.00192 0.00201 0.00177 0.00186 -0.00027 0.00060 -0.00013 0.00073 -0.00010 -0.00026 0.00083 0.00067 -0.00009 -0.00010 -0.00017 -0.00018 -0.00009 0.00007 -0.00001 0.00015 -0.00005 -0.00011 0.00023 0.00017 0.00004 -0.00008 0.00021 0.00010 0.00012 0.00007 0.00013 0.00008 0.00024 0.00033 0.00007 0.00016 0.00004 0.00015 0.00010 0.00021 0.00032 0.00011 0.00037 0.00016 -0.00048 -0.00029 -0.00057 -0.00038</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="150">0.00016 -0.00072 -0.00010 -0.00004 0.00002 0.00011 0.00001 -0.00009 0.00001 -0.00003 0.00009 0.00007 0.00008 0.00004 0.00001 0.00011 0.00001 -0.00010 0.00005 -0.00005 0.00001 0.00006 0.00001 0.00001 0.00022 0.00007 0.00013 0.00007 0.00005 0.00010 0.00012 -0.00014 0.00006 -0.00006 -0.00001 -0.00004 0.00004 -0.00001 -0.00003 0.00001 0.00011 -0.00013 0.00016 -0.00002 -0.00014 -0.00003 0.00002 0.00001 0.00002 -0.00017 0.00015 -0.00003 0.00002 0.00001 0.00005 0.00002 -0.00007 0.00007 0.00002 -0.00009 0.00003 -0.00003 0.00000 -0.00007 0.00006 0.00002 0.00017 -0.00002 -0.00014 0.00015 0.00000 -0.00015 0.00000 0.00031 -0.00030 0.00027 0.00047 0.00023 -0.00032 -0.00017 -0.00045 -0.00246 -0.00216 0.00383 0.00381 0.00390 -0.00165 -0.00073 -0.00076 0.00016 0.00101 0.00017 0.00000 -0.00084 -0.00003 -0.00035 0.00110 0.00079 -0.00089 -0.00092 0.00156 0.00048 0.00073 0.00084 0.00077 0.00087 -0.00010 0.00086 -0.00012 0.00084 -0.00017 -0.00036 0.00098 0.00078 -0.00009 -0.00008 -0.00020 -0.00018 -0.00006 0.00007 0.00004 0.00018 -0.00008 -0.00012 0.00026 0.00022 0.00006 -0.00008 0.00027 0.00012 0.00014 0.00011 0.00013 0.00010 0.00016 0.00026 0.00003 0.00012 0.00006 0.00021 0.00011 0.00025 0.00037 0.00007 0.00040 0.00010 -0.00050 -0.00022 -0.00060 -0.00032</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="150">3.46280 3.54447 2.72747 2.63537 2.62531 2.64923 2.56363 2.77926 2.66946 2.68712 2.68190 2.68912 2.05205 2.62421 2.06435 2.64028 2.06472 2.66454 2.07184 2.65518 2.06776 2.71463 2.06562 2.06759 2.67559 2.06800 2.68478 2.07101 2.08038 2.08116 2.08113 1.79133 1.86076 2.12617 2.29626 1.85079 2.11423 1.93174 2.23722 1.92625 2.06478 2.29215 2.13356 2.08747 2.06215 1.85524 2.12514 2.30280 2.08038 2.04527 2.15754 2.08841 2.05856 2.13621 2.11599 2.09737 2.06982 2.11140 2.06303 2.10875 2.10526 2.07333 2.10459 2.10137 2.09628 2.08554 2.09530 2.07698 2.11091 2.10031 2.09015 2.09272 2.16807 2.03390 2.08122 1.83792 1.93343 1.93339 1.91069 1.91074 1.93510 0.00221 -3.13988 -3.14018 1.07892 -1.07607 -0.00086 3.14106 3.14131 0.00004 0.00057 -3.14109 3.14151 -0.00015 0.00001 3.14138 -3.14085 0.00052 3.14058 -0.00040 0.00077 -3.14121 -3.14044 0.00085 0.00043 -3.14147 -0.00013 3.14154 -3.14106 0.00061 -0.00009 3.14133 -3.14128 0.00015 3.14125 -0.00015 -0.00004 -3.14144 -3.14119 0.00019 0.00011 3.14149 -0.00001 3.14157 -3.14136 0.00022 0.00010 3.14151 -3.14132 0.00009 0.00003 3.14159 3.14143 -0.00020 -0.00017 3.14130 -3.14154 -0.00007 -0.00005 -3.14146 3.14156 0.00014 3.14100 -0.00008 -0.00055 3.14155 -3.14097 0.00015 0.00074 -3.14132</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">0.000153 0.000024 0.007218 0.001341</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.553413e-07</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 2 2 3 3 4 4 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">16 17 5 7 8 4 5 6 7 9 10 11 18 12 19 13 20 14 21 15 22 13 23 24 16 25 16 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.8323 1.876 1.4434 1.3946 1.3892 1.4019 1.3566 1.4708 1.4126 1.422 1.4192 1.423 1.0859 1.3887 1.0924 1.3971 1.0926 1.4101 1.0963 1.4051 1.0942 1.4365 1.0931 1.0941 1.4157 1.0943 1.4207 1.0959 1.1009 1.1012 1.1012</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0002|-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 =    0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">16 5 5 7 4 3 3 6 2 2 3 4 4 10 2 2 4 2 2 12 5 5 13 6 6 14 6 6 15 8 8 13 9 9 12 10 10 16 11 11 16 1 1 14 1 1 1 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 2 2 3 4 4 4 5 5 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 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">17 7 8 8 5 6 7 7 3 9 9 10 11 11 4 18 18 12 19 19 13 20 20 14 21 21 15 22 22 13 23 23 12 24 24 16 25 25 16 26 26 14 15 15 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">102.6437 106.6102 121.8236 131.5662 106.0445 121.1342 110.6809 128.1848 110.3653 118.2968 131.3379 122.2351 119.6044 118.1605 106.2991 121.7605 131.9404 119.1957 117.1952 123.6091 119.6589 117.9458 122.3953 121.2344 120.1698 118.5959 120.9703 118.2021 120.8276 120.6211 118.7947 120.5842 120.4038 120.1044 119.4918 120.0424 119.0034 120.9542 120.3301 119.757 119.9129 124.2213 116.5163 119.2623 105.2899 110.7508 110.7619 109.4929 109.4868 110.8991</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">17 17 16 16 16 7 7 8 8 5 5 8 8 5 5 7 7 5 5 4 4 3 3 7 7 3 3 6 6 2 2 3 3 4 4 11 11 4 4 10 10 2 2 19 19 5 5 20 20 6 6 21 21 6 6 22 22 8 8 23 23 10 10 25 25 11 11 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">16 16 17 17 17 5 5 5 5 7 7 7 7 8 8 8 8 4 4 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">14 15 27 28 29 3 9 3 9 4 18 4 18 12 19 12 19 6 7 2 9 10 11 10 11 2 18 2 18 13 20 13 20 14 21 14 21 15 22 15 22 13 23 13 23 12 24 12 24 16 25 16 25 16 26 16 26 9 24 9 24 1 15 1 15 1 14 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">0.2671 -179.7782 -180.1384 61.5991 -61.8775 0.0452 180.0113 180.0271 -0.0067 -0.0251 -179.9808 179.9954 0.0397 0.0025 180.0077 -180.0206 -0.0155 179.9931 0.0294 -0.0453 -180.0056 -179.976 0.0003 -0.0193 -180.0429 -0.0017 179.9477 -179.9622 -0.0127 0.0044 180.0059 -180.0378 -0.0363 179.9854 -0.004 0.0087 -179.9807 -179.9734 0.0068 0.004 179.9841 0.0039 180.0059 -180.0016 0.0004 0.0018 180.0 -179.9997 -0.0015 -0.0063 179.9931 179.9832 -0.0173 -0.019 179.9685 -179.9987 -0.0111 -0.0062 -180.0044 179.9918 -0.0064 179.9447 -0.0087 -0.0547 179.9919 -179.9357 0.0213 0.0768</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.443926"
                                 y3="0.510262"
                                 z3="-0.480558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.651516"
                                 y3="-0.752889"
                                 z3="-0.103407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.330636"
                                 y3="1.10478"
                                 z3="0.108986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.531579"
                                 y3="-0.020953"
                                 z3="-0.113303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.619532"
                                 y3="0.670644"
                                 z3="0.118412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.926187"
                                 y3="0.073022"
                                 z3="-0.187496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.325037"
                                 y3="-1.177383"
                                 z3="-0.248955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.851343"
                                 y3="-1.465191"
                                 z3="-0.144135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.861054"
                                 y3="1.353128"
                                 z3="0.301037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.722567"
                                 y3="-1.074455"
                                 z3="-0.041121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.544467"
                                 y3="1.320555"
                                 z3="-0.406249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.023221"
                                 y3="-0.776267"
                                 z3="0.034592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.027331"
                                 y3="0.640424"
                                 z3="0.258687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.116044"
                                 y3="-0.984252"
                                 z3="-0.121266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.932457"
                                 y3="1.414292"
                                 z3="-0.485339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.71105"
                                 y3="0.256961"
                                 z3="-0.344127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.215178"
                                 y3="-1.083967"
                                 z3="-0.138074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.039209"
                                 y3="-2.191383"
                                 z3="-0.435789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.798772"
                                 y3="-2.541567"
                                 z3="-0.317274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.825375"
                                 y3="2.43068"
                                 z3="0.46956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.259811"
                                 y3="-2.042737"
                                 z3="0.14222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.925432"
                                 y3="2.216685"
                                 z3="-0.508036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.976988"
                                 y3="-1.302354"
                                 z3="0.0084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.989483"
                                 y3="1.135264"
                                 z3="0.394898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.712505"
                                 y3="-1.886581"
                                 z3="-0.007331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.399361"
                                 y3="2.385793"
                                 z3="-0.653858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="7.303423"
                                 y3="-0.931846"
                                 z3="-0.182473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.949359"
                                 y3="-1.842023"
                                 z3="-0.882959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.967712"
                                 y3="-1.458343"
                                 z3="0.861558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 12 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.2281999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N2S/c1-17-12-7-5-11(6-8-12)13-10-16-9-3-2-4-14(16)15-13/h2-10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,12,9,10,11,14,15,8,7,6,16,4,5,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:29SNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2s4;s2;s5;s6;s6;s8;s9s12;s10;s11;s1s14s15;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;/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">1.9893489 0.1534770 0.1431749</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="|"
                            dictRef="cc:occupation"
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="202">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="202">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="202">0.74100 1.22741 0.97696 1.00815 1.07612 0.82874 1.79128 1.79620 1.81039 0.21163 0.21095 0.20913 0.61442 0.67722 0.85194 0.30991 0.48629 0.90958 1.15927 0.83094 0.84230 0.69368 1.00583 1.00397 1.06657 0.09515 0.11257 0.39173 1.15977 0.83026 0.88256 0.78040 0.91472 1.09862 0.90329 -0.04815 0.28709 0.29976 1.17436 0.81390 0.76346 0.41720 0.92923 0.85465 0.80492 -0.13350 0.04962 0.22900 1.17441 0.81406 0.77680 0.30661 0.93163 0.77769 0.84813 -0.02186 0.01537 0.20170 1.17429 0.81383 0.75442 0.43424 0.90659 0.92759 0.79936 -0.10414 -0.27118 0.19699 1.17422 0.81419 0.74615 0.47662 0.78507 0.96439 0.88942 0.05446 0.18106 0.26630 1.17433 0.81427 0.76050 0.45059 0.85039 0.93450 0.82497 0.02774 0.12417 0.22359 1.17433 0.81410 0.75348 0.53101 0.90800 0.95426 0.77564 0.00732 0.18015 0.22598 1.17434 0.81394 0.74941 0.56133 0.92837 0.93167 0.76988 0.06816 0.15826 0.24127 1.17437 0.81396 0.75367 0.55282 0.93329 0.93871 0.74886 0.07877 0.17449 0.21912 1.17433 0.81419 0.75032 0.52209 0.93673 0.91329 0.78754 0.09392 0.00243 0.24046 1.17436 0.81419 0.75575 0.49248 0.94593 0.90631 0.77479 0.10157 -0.03239 0.24488 1.17430 0.81402 0.74574 0.52120 0.92821 0.92188 0.79652 -0.05090 0.07812 0.24546 1.17433 0.81404 0.74929 0.52794 0.92652 0.92529 0.78534 -0.00399 0.11122 0.23332 1.17434 0.81394 0.74832 0.63164 0.86549 0.95044 0.80719 -0.02339 0.02681 0.25510 1.17417 0.81437 0.72367 0.81297 0.92723 0.86018 0.95497 0.24300 0.14257 0.24666 0.51864 0.21135 0.51358 0.23790 0.51118 0.22899 0.52133 0.25377 0.51177 0.21151 0.51478 0.25593 0.51632 0.24333 0.52027 0.24039 0.51633 0.23709 0.50530 0.22719 0.50979 0.22682 0.50891 0.22388</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5741 -4.1074 -0.0165</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3988</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.1886 -95.2898 -113.4342</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.7426 1.3900 0.3989</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.1156 1.0144 -17.1300 -5.7426 1.3900 0.3989</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-156.9661 -11.4295 48.6919 -51.1032 -65.2094 28.9366 -42.2780 -0.6352 10.1432 -7.2033</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7594.7902 -718.6070 -189.8779 -365.4592 231.5255 10.3216 6.0875 241.0833 2.3819 -1468.7018 -1630.7180 -172.6188 31.8391 64.2313 -15.2594</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="5.566025"
                                 y3="0.603032"
                                 z3="-0.29664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.671494"
                                 y3="-0.774345"
                                 z3="0.001327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.354993"
                                 y3="1.109088"
                                 z3="-0.076505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.550534"
                                 y3="-0.038956"
                                 z3="-0.081658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.637012"
                                 y3="0.668359"
                                 z3="-0.025769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.916003"
                                 y3="0.060335"
                                 z3="-0.132265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.345707"
                                 y3="-1.20554"
                                 z3="-0.034137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.868428"
                                 y3="-1.477654"
                                 z3="0.053385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.871933"
                                 y3="1.37278"
                                 z3="0.002062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.752536"
                                 y3="-1.086035"
                                 z3="-0.139017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.532684"
                                 y3="1.341972"
                                 z3="-0.176847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.066123"
                                 y3="-0.775392"
                                 z3="0.080122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.072913"
                                 y3="0.660851"
                                 z3="0.054362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.156643"
                                 y3="-0.966295"
                                 z3="-0.18823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.931034"
                                 y3="1.470202"
                                 z3="-0.226292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.757638"
                                 y3="0.3148"
                                 z3="-0.232222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.259984"
                                 y3="-1.139934"
                                 z3="-0.294587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.087199"
                                 y3="-2.260124"
                                 z3="-0.02389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.80636"
                                 y3="-2.56815"
                                 z3="0.071094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.839147"
                                 y3="2.464687"
                                 z3="-0.018764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.312309"
                                 y3="-2.089567"
                                 z3="-0.105861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.888328"
                                 y3="2.226317"
                                 z3="-0.171939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.003985"
                                 y3="-1.335346"
                                 z3="0.121171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.027283"
                                 y3="1.195453"
                                 z3="0.076047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.766824"
                                 y3="-1.874685"
                                 z3="-0.191703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.384944"
                                 y3="2.467087"
                                 z3="-0.260626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="7.353218"
                                 y3="-1.017178"
                                 z3="-0.335353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.919367"
                                 y3="-1.696561"
                                 z3="-1.18166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.983977"
                                 y3="-1.668905"
                                 z3="0.630994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 12 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.2281999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N2S/c1-17-12-7-5-11(6-8-12)13-10-16-9-3-2-4-14(16)15-13/h2-10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,12,9,10,11,14,15,8,7,6,16,4,5,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:29SNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2s4;s2;s5;s6;s6;s8;s9s12;s10;s11;s1s14s15;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 8.357193 0.000000 6.942985 2.299250 0.000000 6.153914 2.246365 1.401851 0.000000 8.207768 1.443369 1.356609 2.203817 0.000000 4.684469 3.685739 2.502082 1.470765 3.606238 0.000000 7.149258 1.394596 2.315035 1.412614 2.275750 2.593724 0.000000 9.667506 1.389246 3.609080 3.618910 2.475484 5.028981 2.538863 0.000000 9.474006 2.459919 2.531935 3.609945 1.421976 4.966376 3.609829 2.850899 0.000000 4.173786 4.437216 3.805156 2.530572 4.728515 1.419153 3.102320 5.637874 6.140059 0.000000 4.102221 4.710166 2.898791 2.501165 4.226459 1.422982 3.846470 6.097156 5.407666 2.438234 0.000000 10.727748 2.395925 4.165126 4.578106 2.827756 6.043954 3.746942 1.388654 2.459029 6.829248 6.934949 0.000000 10.644883 2.798108 3.747128 4.578225 2.437230 6.021840 4.169330 2.454382 1.397115 7.048103 6.644644 1.436490 0.000000 2.877440 5.834378 4.967349 3.822888 6.022037 2.465273 4.511335 7.047800 7.410018 1.410063 2.822316 8.229358 8.392380 0.000000 2.774907 6.039712 4.303821 3.797341 5.629059 2.461081 5.048469 7.416250 6.807496 2.816172 1.405087 8.312106 8.049657 2.447216 0.000000 1.832346 6.524915 5.176306 4.325293 6.407744 2.854756 5.328678 7.839091 7.706139 2.447746 2.451238 8.896338 8.841974 1.415745 1.420656 0.000000 1.876037 8.943854 7.943144 6.902220 9.082881 5.479519 7.610432 10.140013 10.443059 4.510454 5.340513 11.338165 11.480380 3.110014 4.230766 2.895147 0.000000 7.248272 2.172134 3.380247 2.285811 3.313296 3.067424 1.085853 2.890236 4.577490 3.075034 4.456712 4.248186 4.942078 4.439729 5.486574 5.490544 7.437015 0.000000 9.901173 2.123800 4.421885 4.125598 3.442636 5.408419 2.814710 1.092404 3.942080 5.756921 6.622381 2.191134 3.468556 7.149588 7.860611 8.100461 10.173731 2.738200 0.000000 9.591675 3.443130 2.830548 4.133662 2.161475 5.329657 4.437122 3.943110 1.092598 6.624877 5.490177 3.466030 2.186630 7.793679 6.845978 7.898020 10.726687 5.467823 5.033746 0.000000 5.037915 4.196664 4.164944 2.770518 4.817645 2.186283 2.802088 5.219179 6.235051 1.096346 3.439341 6.515063 6.954245 2.161039 3.912381 3.431702 5.041518 2.406958 5.144038 6.876504 0.000000 4.952924 4.659005 2.507948 2.685133 3.857023 2.166523 4.097262 6.032985 4.839307 3.423392 1.094205 6.673026 6.167519 3.916413 2.178833 3.448256 6.340455 4.904363 6.714617 4.735958 4.337163 0.000000 11.738697 3.381505 5.256182 5.609090 3.920832 7.063879 4.662673 2.141366 3.448736 7.764886 8.003639 1.093077 2.203670 9.173278 9.371574 9.906419 12.272569 5.005101 2.520291 4.375655 7.358569 7.763719 0.000000 11.614416 3.891915 4.675577 5.616353 3.432511 7.038544 5.262515 3.436084 2.163897 8.110304 7.565615 2.192732 1.094117 9.438618 8.967628 9.829306 12.512727 6.029547 4.370038 2.531380 8.043262 6.996418 2.531309 0.000000 3.063857 6.534520 5.928675 4.692716 6.892294 3.446014 5.158542 7.649495 8.302661 2.163816 3.916438 8.905239 9.199480 1.094305 3.447899 2.189879 2.601209 4.872193 7.609407 8.758473 2.465398 5.010424 9.790683 10.267520 0.000000 2.869340 6.874296 4.934072 4.669076 6.289240 3.450305 5.993209 8.262626 7.343622 3.912061 2.168817 9.058163 8.654308 3.441726 1.095898 2.184502 4.612766 6.511730 8.785130 7.228139 5.008279 2.509766 10.136876 9.503706 4.359079 0.000000 2.412600 10.033304 8.967773 7.968098 10.136152 6.529933 8.706177 11.237816 11.481715 5.604546 6.282462 12.428641 12.544975 4.199462 5.074906 3.835753 1.100860 8.537129 11.274170 11.725726 6.139647 7.234761 13.368789 13.568449 3.690282 5.281372 0.000000 2.489224 8.720828 7.874602 6.768846 8.952126 5.405698 7.371514 9.867836 10.329164 4.338471 5.430039 11.096019 11.309967 3.025365 4.457718 3.101625 1.101250 7.123904 9.844737 10.672249 4.747292 6.459092 11.999757 12.355891 2.375960 4.960602 1.798256 0.000000 2.489355 8.724328 7.878977 6.772329 8.956316 5.408992 7.374373 9.871175 10.333749 4.340248 5.434335 11.099844 11.314375 3.026319 4.461994 3.104321 1.101221 7.126004 9.847478 10.677197 4.748094 6.463984 12.003433 12.360537 2.373803 4.965520 1.798165 1.814015 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9522935 0.1505256 0.1398789</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= 191 191 192 192 192 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 8515 NPrTT= 43170 LenC2= 7237 LenP2D= 23631.</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= 202 RedAO= T EigKep= 6.26D-04 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29.</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">-1046.99910381784</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.02493510825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025831290416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.20527582721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.180340718963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.20952424309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004248415873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.28551922108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075994977997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.28849009977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002970878686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.28905455382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000564454051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.28910965551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055101684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.28912219245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012536942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.28912340818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001215727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.28912341808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.28912362952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000211440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.28912383748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000207955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.28912386361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.28912386440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.28912386447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.28912386449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.28912386449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-1047.28912386</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.043587949945e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.741667289842e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.507334916133e+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=214522812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143444 IEndB=      143444 NGot=   402653184 MDV=   192312985</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   192312985 LenY=   192271740</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=  20503 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">-6.19284141e-01 -1.61599313e+00 -6.49287575e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026491593 0.029956315 -0.007713675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000554805 -0.008945647 -0.000888765</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003799632 0.005755632 -0.000040412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006785905 0.001611424 0.000510816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005730140 -0.001957243 -0.001218350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012735919 -0.001127139 0.000869669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005659411 0.013681033 0.003794728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013148268 -0.002635118 -0.001224252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026064617 0.010830463 0.000225466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001752183 -0.004177880 -0.000646632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003332832 0.009345119 -0.000392244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013659230 0.004478089 0.001455841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021130721 -0.009734907 -0.000248244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004505979 -0.011248060 0.001666669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007398010 0.008468610 -0.000865663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001031799 -0.002134997 0.000638316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008712160 -0.020583562 0.004274893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000676867 -0.011672882 -0.002585250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001132494 -0.000301227 -0.000108356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000193392 0.000975970 0.000155698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001853503 -0.004135411 0.001367661</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001641918 -0.001070559 0.000349201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000891739 -0.003556234 -0.000518185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001804755 0.002322470 0.000485377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003265229 -0.003404758 0.000627949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002498130 0.002097683 -0.000447890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000633481 0.002011930 -0.000581700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001315839 -0.003479199 -0.003526747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001565650 -0.001369915 0.004584079</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.029956315</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007735023</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.29773878351</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.29776885206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030068543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.29776870437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000147683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.29776907979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000375413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.29776913119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.29776914356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.29776914380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.29776914383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.29776914383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-1047.29776914</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.042992585147e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.718969827458e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.496324969020e+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=214522812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143444 IEndB=      143444 NGot=   402653184 MDV=   192312985</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   192312985 LenY=   192271740</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=  20503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="202">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="202">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="202">-88.089264 -14.083780 -13.984130 -9.968385 -9.959806 -9.937338 -9.936864 -9.934601 -9.925642 -9.924176 -9.922104 -9.921453 -9.913199 -9.908565 -9.908228 -9.904325 -9.898781 -7.690350 -5.713827 -5.708437 -5.699450 -0.951795 -0.837252 -0.783752 -0.762929 -0.732280 -0.699243 -0.685105 -0.674524 -0.661899 -0.607282 -0.585028 -0.567755 -0.556244 -0.542705 -0.513458 -0.484250 -0.462323 -0.450508 -0.431043 -0.420010 -0.415128 -0.410046 -0.400544 -0.394579 -0.389658 -0.389046 -0.372285 -0.356804 -0.346865 -0.338333 -0.334592 -0.320630 -0.308975 -0.301018 -0.291714 -0.280956 -0.263642 -0.226519 -0.219084 -0.217577 -0.194054 -0.174735 -0.074757 -0.050769 -0.034413 -0.026584 0.003098 0.030814 0.035974 0.077529 0.079135 0.087674 0.095754 0.103265 0.115396 0.120005 0.121983 0.127243 0.135737 0.148720 0.158431 0.164784 0.165446 0.171259 0.185750 0.198132 0.207765 0.210227 0.221222 0.228421 0.238473 0.241037 0.243229 0.252203 0.260017 0.263154 0.277812 0.277979 0.296533 0.297695 0.314381 0.316871 0.323981 0.331146 0.335011 0.337447 0.341467 0.348594 0.350991 0.365482 0.365899 0.374324 0.379666 0.383576 0.388870 0.395046 0.406093 0.408356 0.411891 0.425645 0.430420 0.436877 0.440989 0.451621 0.461042 0.472324 0.491314 0.495996 0.513365 0.519009 0.528482 0.559284 0.570980 0.578403 0.586003 0.604430 0.609596 0.611220 0.614116 0.632350 0.648242 0.652614 0.675744 0.681078 0.687569 0.720083 0.744928 0.802094 0.807851 0.856453 0.868135 0.878712 0.888039 0.892939 0.910786 0.925501 0.932285 0.953779 0.959190 0.985390 1.017372 1.037753 1.052247 1.058480 1.062609 1.080704 1.096254 1.132828 1.146956 1.165231 1.221613 1.234947 1.269832 1.289371 1.321449 1.351848 1.413002 1.451868 1.475428 1.547571 5.125199 5.143980 5.237010 7.445416 22.278883 22.382851 22.471409 22.505057 22.537387 22.552835 22.577081 22.600442 22.628156 22.653889 22.710880 22.733374 22.736841 22.794590 31.454007 31.590065 191.699626</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT1929.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Nov  5 05:22:23 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">S N N C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.262669 -0.202014 -0.108329 0.097158 0.175456 0.367995 -0.351889 -0.185049 -0.324263 -0.396620 -0.388042 -0.235294 -0.177875 -0.174557 -0.243299 -0.249900 -0.899804 0.270011 0.248524 0.259831 0.224903 0.276723 0.229290 0.240349 0.239345 0.246581 0.267505 0.263389 0.267206</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="202">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="202">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="202">0.74105 1.22734 0.97791 1.00777 1.08011 0.85523 1.79011 1.79371 1.81142 0.21212 0.21167 0.20931 0.59419 0.63957 0.86026 0.35341 0.47589 0.95391 1.15926 0.83094 0.84300 0.68793 1.00985 1.00466 1.06630 0.08597 0.10575 0.39769 1.15978 0.83025 0.88348 0.78214 0.91508 1.09824 0.90222 -0.04957 0.28275 0.30507 1.17437 0.81391 0.76285 0.42431 0.92570 0.85303 0.80422 -0.13998 0.03952 0.23682 1.17441 0.81404 0.77727 0.29780 0.93441 0.77855 0.84898 -0.02994 0.01212 0.20921 1.17433 0.81385 0.75297 0.46079 0.90019 0.92445 0.79029 -0.10421 -0.27762 0.21381 1.17423 0.81419 0.74490 0.48752 0.78441 0.96045 0.88792 0.04994 0.16683 0.26652 1.17433 0.81430 0.76056 0.45072 0.84898 0.93599 0.82053 0.03102 0.12276 0.22946 1.17435 0.81412 0.75289 0.54198 0.90312 0.95502 0.76735 0.00748 0.18118 0.23167 1.17436 0.81396 0.74818 0.57285 0.91996 0.93081 0.76401 0.06294 0.15016 0.24864 1.17439 0.81397 0.75383 0.56061 0.92893 0.93976 0.74076 0.07328 0.17549 0.22666 1.17435 0.81421 0.75035 0.52953 0.92952 0.91400 0.78170 0.09507 -0.00899 0.25141 1.17439 0.81421 0.75546 0.50577 0.93733 0.90534 0.76571 0.10347 -0.03316 0.25493 1.17434 0.81403 0.74639 0.54129 0.92076 0.91891 0.78579 -0.05415 0.06730 0.25560 1.17436 0.81407 0.74948 0.54233 0.91775 0.92566 0.77523 -0.02009 0.11160 0.23985 1.17445 0.81398 0.74412 0.66137 0.83575 0.93791 0.79010 -0.00703 0.00877 0.26386 1.17426 0.81437 0.72386 0.81689 0.92521 0.81858 0.95370 0.24700 0.14539 0.24654 0.51216 0.23164 0.51350 0.24060 0.51059 0.23124 0.51830 0.26705 0.51075 0.20813 0.51293 0.25855 0.51427 0.24686 0.51744 0.24817 0.51442 0.24569 0.50566 0.23248 0.50708 0.22827 0.50713 0.22838</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">S N N C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.205012 -0.191332 -0.109424 0.105250 0.183148 0.351158 -0.336918 -0.188663 -0.329155 -0.385877 -0.387687 -0.231161 -0.183464 -0.170255 -0.230232 -0.223282 -0.865807 0.256192 0.245894 0.258168 0.214652 0.281119 0.228515 0.238872 0.234393 0.239889 0.261862 0.264641 0.264492</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">-6.99562570e-01 -1.64561713e+00 5.01027782e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.7781 -4.1827 0.1273</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5468</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.4632 -94.6125 -114.3030</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.0513 -0.8387 0.2717</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.3297 2.1804 -17.5101 -6.0513 -0.8387 0.2717</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-168.1128 -15.1687 39.2969 -52.9603 -69.1930 12.0127 -42.5277 -3.2017 11.5549 3.0258</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7835.0282 -744.4147 -155.4015 -408.0902 117.4351 -4.5965 5.4778 176.5190 10.5057 -1495.0188 -1669.9983 -178.6466 15.9399 48.6110 -25.5953</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">-1047.2977691</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.32E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.983E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.3972554,1.6211102,-13.0183656,-4.4989883,-0.6235878,0.2020392</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H12N2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6995626 -1.6456171 0.0501028</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="5.56602502"
                        y3="0.60303199"
                        z3="-0.29664035">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000176479 -0.000058117 -0.000039224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000031062 0.000002013 0.000085718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000018207 0.000065710 0.000102180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000062937 -0.000017072 -0.000047184</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000085624 -0.000061037 -0.000107160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000108628 -0.000040621 -0.000008545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006434 0.000026694 -0.000035735</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000010138 0.000004370 0.000012132</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000120254 0.000037607 -0.000014535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000095500 0.000020367 -0.000014182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000060384 0.000015773 -0.000004114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000016201 0.000055640 -0.000005697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000080884 -0.000043783 0.000000593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000130658 -0.000056309 -0.000009691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000122057 -0.000037462 0.000001410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000017317 0.000067737 0.000026446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000036657 0.000140254 0.000009459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004771 -0.000027586 0.000011527</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000014990 -0.000002878 0.000001268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000010613 0.000003903 0.000001758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000861 -0.000020284 0.000016374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000793 0.000006482 -0.000000621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000009186 -0.000016725 -0.000000333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006949 0.000012602 0.000004295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000006043 -0.000008125 0.000007906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000019386 0.000012806 0.000011200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000020108 -0.000022466 -0.000005312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000010852 -0.000033837 -0.000008713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000019016 -0.000025655 0.000008780</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.67149433"
                        y3="-0.77434453"
                        z3="0.0013267"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.35499336"
                        y3="1.10908797"
                        z3="-0.0765051"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.55053394"
                        y3="-0.03895638"
                        z3="-0.08165776"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.63701232"
                        y3="0.66835853"
                        z3="-0.02576895"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.91600279"
                        y3="0.06033487"
                        z3="-0.1322645"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.34570739"
                        y3="-1.20554047"
                        z3="-0.03413708"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.86842803"
                        y3="-1.47765413"
                        z3="0.05338474"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.87193341"
                        y3="1.37278041"
                        z3="0.00206178"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.75253576"
                        y3="-1.08603482"
                        z3="-0.13901727"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.5326845"
                        y3="1.34197243"
                        z3="-0.1768474"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.06612299"
                        y3="-0.77539163"
                        z3="0.08012248"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.07291265"
                        y3="0.66085119"
                        z3="0.05436232"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.15664303"
                        y3="-0.96629511"
                        z3="-0.18823029"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.93103415"
                        y3="1.47020229"
                        z3="-0.22629223"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.75763796"
                        y3="0.31479968"
                        z3="-0.23222182"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.25998357"
                        y3="-1.13993431"
                        z3="-0.29458655"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.08719887"
                        y3="-2.26012372"
                        z3="-0.02388986"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.80636015"
                        y3="-2.56814998"
                        z3="0.07109439"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.83914654"
                        y3="2.46468748"
                        z3="-0.01876396"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.31230906"
                        y3="-2.08956656"
                        z3="-0.10586101"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.88832834"
                        y3="2.22631738"
                        z3="-0.17193851"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.00398456"
                        y3="-1.33534608"
                        z3="0.12117136"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.02728324"
                        y3="1.1954534"
                        z3="0.076047"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.76682391"
                        y3="-1.87468472"
                        z3="-0.19170269"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.38494398"
                        y3="2.46708713"
                        z3="-0.26062643"/>
                  <atom elementType="H"
                        id="a27"
                        x3="7.35321835"
                        y3="-1.01717771"
                        z3="-0.3353532"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.91936743"
                        y3="-1.69656072"
                        z3="-1.1816596"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.98397695"
                        y3="-1.66890489"
                        z3="0.63099382"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.2281999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H12N2S/c1-17-12-7-5-11(6-8-12)13-10-16-9-3-2-4-14(16)15-13/h2-10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,12,9,10,11,14,15,8,7,6,16,4,5,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:29SNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2s4;s2;s5;s6;s6;s8;s9s12;s10;s11;s1s14s15;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;/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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200431</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H12N2S)]</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="5.56602"
                        y3="0.60303"
                        z3="-0.29664"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-2.67149"
                        y3="-0.77435"
                        z3="0.00133"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.35499"
                        y3="1.10909"
                        z3="-0.07651"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.55053"
                        y3="-0.03896"
                        z3="-0.08166"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.63701"
                        y3="0.66836"
                        z3="-0.02577"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.9160"
                        y3="0.06034"
                        z3="-0.13227"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.34571"
                        y3="-1.20554"
                        z3="-0.03414"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.86843"
                        y3="-1.47765"
                        z3="0.05339"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.87193"
                        y3="1.37278"
                        z3="0.00206"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.75254"
                        y3="-1.08604"
                        z3="-0.13902"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.53268"
                        y3="1.34197"
                        z3="-0.17685"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.06612"
                        y3="-0.77539"
                        z3="0.08012"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.07291"
                        y3="0.66085"
                        z3="0.05436"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.15664"
                        y3="-0.9663"
                        z3="-0.18823"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.93103"
                        y3="1.4702"
                        z3="-0.22629"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.75764"
                        y3="0.3148"
                        z3="-0.23222"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.25998"
                        y3="-1.13993"
                        z3="-0.29459"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.0872"
                        y3="-2.26012"
                        z3="-0.02389"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.80636"
                        y3="-2.56815"
                        z3="0.07109"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.83915"
                        y3="2.46469"
                        z3="-0.01876"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.31231"
                        y3="-2.08957"
                        z3="-0.10586"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.88833"
                        y3="2.22632"
                        z3="-0.17194"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-6.00399"
                        y3="-1.33535"
                        z3="0.12117"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.02728"
                        y3="1.19545"
                        z3="0.07605"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.76682"
                        y3="-1.87469"
                        z3="-0.1917"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.38494"
                        y3="2.46709"
                        z3="-0.26063"/>
                  <atom elementType="H"
                        id="a27"
                        x3="7.35322"
                        y3="-1.01718"
                        z3="-0.33535"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.91937"
                        y3="-1.69656"
                        z3="-1.18166"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.98398"
                        y3="-1.66891"
                        z3="0.63099"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <formula concise="C 14 H 12 N 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.2281999999999</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/C14H12N2S/c1-17-12-7-5-11(6-8-12)13-10-16-9-3-2-4-14(16)15-13/h2-10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,12,9,10,11,14,15,8,7,6,16,4,5,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:29SNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2s4;s2;s5;s6;s6;s8;s9s12;s10;s11;s1s14s15;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;/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-22409.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=000200431-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000200431</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="29">0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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">0.000189 0.000051 0.008747 0.002487</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">-4.253291e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1132.3545191259</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">468</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="5.566025"
                                 y3="0.603032"
                                 z3="-0.29664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-2.671494"
                                 y3="-0.774345"
                                 z3="0.001327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.354993"
                                 y3="1.109088"
                                 z3="-0.076505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.550534"
                                 y3="-0.038956"
                                 z3="-0.081658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.637012"
                                 y3="0.668359"
                                 z3="-0.025769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.916003"
                                 y3="0.060335"
                                 z3="-0.132265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.345707"
                                 y3="-1.20554"
                                 z3="-0.034137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.868428"
                                 y3="-1.477654"
                                 z3="0.053385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.871933"
                                 y3="1.37278"
                                 z3="0.002062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.752536"
                                 y3="-1.086035"
                                 z3="-0.139017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.532684"
                                 y3="1.341972"
                                 z3="-0.176847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.066123"
                                 y3="-0.775392"
                                 z3="0.080122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.072913"
                                 y3="0.660851"
                                 z3="0.054362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.156643"
                                 y3="-0.966295"
                                 z3="-0.18823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.931034"
                                 y3="1.470202"
                                 z3="-0.226292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.757638"
                                 y3="0.3148"
                                 z3="-0.232222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.259984"
                                 y3="-1.139934"
                                 z3="-0.294587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.087199"
                                 y3="-2.260124"
                                 z3="-0.02389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.80636"
                                 y3="-2.56815"
                                 z3="0.071094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.839147"
                                 y3="2.464687"
                                 z3="-0.018764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.312309"
                                 y3="-2.089567"
                                 z3="-0.105861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.888328"
                                 y3="2.226317"
                                 z3="-0.171939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.003985"
                                 y3="-1.335346"
                                 z3="0.121171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.027283"
                                 y3="1.195453"
                                 z3="0.076047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.766824"
                                 y3="-1.874685"
                                 z3="-0.191703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.384944"
                                 y3="2.467087"
                                 z3="-0.260626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="7.353218"
                                 y3="-1.017178"
                                 z3="-0.335353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.919367"
                                 y3="-1.696561"
                                 z3="-1.18166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.983977"
                                 y3="-1.668905"
                                 z3="0.630994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 12 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.2281999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N2S/c1-17-12-7-5-11(6-8-12)13-10-16-9-3-2-4-14(16)15-13/h2-10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,12,9,10,11,14,15,8,7,6,16,4,5,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:29SNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2s4;s2;s5;s6;s6;s8;s9s12;s10;s11;s1s14s15;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 8.357193 0.000000 6.942985 2.299250 0.000000 6.153914 2.246365 1.401851 0.000000 8.207768 1.443370 1.356609 2.203817 0.000000 4.684468 3.685739 2.502082 1.470765 3.606238 0.000000 7.149257 1.394596 2.315034 1.412613 2.275750 2.593723 0.000000 9.667506 1.389246 3.609080 3.618910 2.475484 5.028982 2.538863 0.000000 9.474006 2.459919 2.531935 3.609944 1.421975 4.966376 3.609829 2.850898 0.000000 4.173786 4.437216 3.805156 2.530572 4.728515 1.419154 3.102320 5.637874 6.140059 0.000000 4.102222 4.710165 2.898790 2.501164 4.226458 1.422982 3.846468 6.097156 5.407665 2.438234 0.000000 10.727748 2.395925 4.165127 4.578106 2.827757 6.043954 3.746942 1.388654 2.459029 6.829248 6.934949 0.000000 10.644884 2.798109 3.747128 4.578225 2.437230 6.021841 4.169330 2.454382 1.397115 7.048103 6.644644 1.436490 0.000000 2.877440 5.834377 4.967349 3.822889 6.022037 2.465273 4.511334 7.047800 7.410018 1.410062 2.822316 8.229358 8.392380 0.000000 2.774907 6.039712 4.303820 3.797340 5.629058 2.461080 5.048468 7.416250 6.807496 2.816172 1.405087 8.312106 8.049657 2.447216 0.000000 1.832346 6.524915 5.176305 4.325293 6.407743 2.854756 5.328677 7.839091 7.706138 2.447746 2.451238 8.896338 8.841974 1.415745 1.420656 0.000000 1.876037 8.943854 7.943144 6.902220 9.082881 5.479519 7.610432 10.140013 10.443059 4.510454 5.340514 11.338166 11.480381 3.110014 4.230766 2.895147 0.000000 7.248272 2.172134 3.380247 2.285811 3.313297 3.067425 1.085854 2.890236 4.577489 3.075034 4.456712 4.248186 4.942078 4.439729 5.486574 5.490545 7.437016 0.000000 9.901173 2.123800 4.421885 4.125598 3.442637 5.408419 2.814710 1.092404 3.942080 5.756921 6.622380 2.191133 3.468556 7.149587 7.860611 8.100461 10.173731 2.738200 0.000000 9.591675 3.443130 2.830548 4.133662 2.161474 5.329657 4.437121 3.943110 1.092598 6.624878 5.490177 3.466029 2.186630 7.793679 6.845978 7.898020 10.726687 5.467823 5.033746 0.000000 5.037915 4.196663 4.164944 2.770519 4.817645 2.186283 2.802088 5.219179 6.235051 1.096346 3.439341 6.515063 6.954246 2.161040 3.912382 3.431702 5.041518 2.406958 5.144038 6.876505 0.000000 4.952924 4.659005 2.507947 2.685132 3.857022 2.166522 4.097261 6.032984 4.839306 3.423392 1.094205 6.673026 6.167519 3.916413 2.178833 3.448256 6.340456 4.904363 6.714616 4.735958 4.337163 0.000000 11.738697 3.381506 5.256183 5.609090 3.920833 7.063879 4.662673 2.141366 3.448736 7.764887 8.003638 1.093078 2.203670 9.173278 9.371574 9.906420 12.272570 5.005102 2.520291 4.375655 7.358570 7.763719 0.000000 11.614416 3.891916 4.675577 5.616353 3.432511 7.038544 5.262515 3.436083 2.163897 8.110304 7.565615 2.192732 1.094117 9.438617 8.967627 9.829306 12.512727 6.029546 4.370038 2.531380 8.043262 6.996417 2.531308 0.000000 3.063857 6.534520 5.928674 4.692717 6.892294 3.446014 5.158542 7.649495 8.302661 2.163816 3.916438 8.905239 9.199480 1.094306 3.447899 2.189879 2.601210 4.872193 7.609407 8.758473 2.465398 5.010424 9.790684 10.267520 0.000000 2.869340 6.874296 4.934072 4.669076 6.289240 3.450305 5.993208 8.262626 7.343621 3.912061 2.168818 9.058163 8.654308 3.441726 1.095898 2.184502 4.612766 6.511730 8.785130 7.228139 5.008280 2.509766 10.136876 9.503706 4.359079 0.000000 2.412600 10.033303 8.967773 7.968097 10.136152 6.529932 8.706176 11.237815 11.481714 5.604545 6.282462 12.428641 12.544975 4.199461 5.074905 3.835752 1.100859 8.537129 11.274169 11.725726 6.139647 7.234761 13.368789 13.568448 3.690281 5.281372 0.000000 2.489225 8.720828 7.874601 6.768846 8.952126 5.405697 7.371513 9.867836 10.329163 4.338471 5.430039 11.096019 11.309967 3.025365 4.457718 3.101625 1.101250 7.123904 9.844736 10.672249 4.747292 6.459091 11.999757 12.355890 2.375960 4.960602 1.798256 0.000000 2.489355 8.724328 7.878977 6.772329 8.956316 5.408992 7.374373 9.871175 10.333749 4.340247 5.434335 11.099844 11.314375 3.026319 4.461994 3.104322 1.101222 7.126005 9.847478 10.677197 4.748094 6.463984 12.003433 12.360537 2.373804 4.965520 1.798164 1.814016 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H12N2S</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="5.128339"
                                 y3="-0.557217"
                                 z3="-0.001442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.124442"
                                 y3="0.759706"
                                 z3="-0.000204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.792262"
                                 y3="-1.114287"
                                 z3="0.000134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.996543"
                                 y3="0.039843"
                                 z3="-0.00105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.078466"
                                 y3="-0.682932"
                                 z3="0.000003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.471556"
                                 y3="-0.048669"
                                 z3="-0.001107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.801416"
                                 y3="1.200729"
                                 z3="-0.001247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.327586"
                                 y3="1.454292"
                                 z3="0.00019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.308415"
                                 y3="-1.396542"
                                 z3="0.000775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.299396"
                                 y3="1.104014"
                                 z3="-0.001792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.09879"
                                 y3="-1.325953"
                                 z3="0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.520309"
                                 y3="0.743116"
                                 z3="0.000854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.515674"
                                 y3="-0.693366"
                                 z3="0.001216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.705206"
                                 y3="0.994585"
                                 z3="-0.001527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.498916"
                                 y3="-1.44392"
                                 z3="0.000586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.316739"
                                 y3="-0.282271"
                                 z3="-0.000429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.809007"
                                 y3="1.190973"
                                 z3="0.004461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.551156"
                                 y3="2.257351"
                                 z3="-0.001298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.274164"
                                 y3="2.545389"
                                 z3="-0.000132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.266923"
                                 y3="-2.488352"
                                 z3="0.001027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.85094"
                                 y3="2.104445"
                                 z3="-0.002367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.461149"
                                 y3="-2.215165"
                                 z3="0.000845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-6.463111"
                                 y3="1.296238"
                                 z3="0.001062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.466279"
                                 y3="-1.235069"
                                 z3="0.001811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.308466"
                                 y3="1.907592"
                                 z3="-0.00219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.961038"
                                 y3="-2.437618"
                                 z3="0.0020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.903866"
                                 y3="1.076208"
                                 z3="0.006587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.494171"
                                 y3="1.729203"
                                 z3="0.912172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.498311"
                                 y3="1.733919"
                                 z3="-0.901834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a17" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 12 N 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">228.2281999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N2S/c1-17-12-7-5-11(6-8-12)13-10-16-9-3-2-4-14(16)15-13/h2-10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,12,9,10,11,14,15,8,7,6,16,4,5,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:29SNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2s4;s2;s5;s6;s6;s8;s9s12;s10;s11;s1s14s15;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9522937 0.1505256 0.1398789</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= 8515 NPrTT= 43170 LenC2= 7237 LenP2D= 23631.</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= 202 RedAO= T EigKep= 6.26D-04 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29.</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">-1047.02093126280</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.03484356841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013912305617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.21958578255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.184742214135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.22600939722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006423614667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.29421303990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.068203642680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.29707896637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002865926478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.29771569003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000636723655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.29777053097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000054840939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.29778483224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014301276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.29776817690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016655340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.29776806490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000112005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.29776843149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000366593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.29776859941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000167922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.29776863329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.29776863448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.29776863455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.29776863455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1047.29776863458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-1047.29776863</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.042992576235e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.718969837570e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.496324973575e+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=214523144.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143776 IEndB=      143776 NGot=   402653184 MDV=   192312653</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   192312653 LenY=   192271408</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=  20503 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 402652688 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=214388150.</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= 20503 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 9.73D-15 1.11D-09 XBig12= 1.18D+03 2.48D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 9.73D-15 1.11D-09 XBig12= 1.64D+02 2.29D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 9.73D-15 1.11D-09 XBig12= 9.82D-01 1.28D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 9.73D-15 1.11D-09 XBig12= 4.57D-04 2.37D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">73 vectors produced by pass 4 Test12= 9.73D-15 1.11D-09 XBig12= 8.17D-08 4.45D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 9.73D-15 1.11D-09 XBig12= 9.13D-12 3.03D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.73D-15 1.11D-09 XBig12= 1.66D-15 5.17D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.62D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 440 with 90 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 213.95 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">397.949 3.312 171.182 -0.018 -0.010 72.707</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">710.894 -7.787 394.230 -0.098 -0.054 109.350</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">PT1560.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Nov  5 05:29:50 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-88.08926 -14.08378 -13.98413 -9.96839 -9.95981 -9.93734 -9.93687 -9.93460 -9.92564 -9.92418 -9.92210 -9.92145 -9.91320 -9.90856 -9.90823 -9.90432 -9.89878 -7.69035 -5.71383 -5.70844 -5.69945 -0.95180 -0.83725 -0.78375 -0.76293 -0.73228 -0.69924 -0.68511 -0.67452 -0.66190 -0.60728 -0.58503 -0.56776 -0.55624 -0.54271 -0.51346 -0.48425 -0.46232 -0.45051 -0.43104 -0.42001 -0.41513 -0.41005 -0.40054 -0.39458 -0.38966 -0.38905 -0.37228 -0.35680 -0.34687 -0.33833 -0.33459 -0.32063 -0.30898 -0.30102 -0.29171 -0.28096 -0.26364 -0.22652 -0.21909 -0.21758 -0.19405 -0.17473</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="139">-0.07476 -0.05077 -0.03441 -0.02658 0.00310 0.03081 0.03597 0.07753 0.07913 0.08767 0.09575 0.10326 0.11540 0.12000 0.12198 0.12724 0.13574 0.14872 0.15843 0.16479 0.16545 0.17126 0.18575 0.19813 0.20777 0.21023 0.22122 0.22842 0.23847 0.24104 0.24323 0.25220 0.26002 0.26316 0.27781 0.27799 0.29654 0.29770 0.31438 0.31687 0.32398 0.33115 0.33501 0.33745 0.34147 0.34860 0.35099 0.36548 0.36590 0.37432 0.37967 0.38358 0.38887 0.39505 0.40609 0.40836 0.41190 0.42565 0.43041 0.43688 0.44099 0.45163 0.46104 0.47232 0.49131 0.49601 0.51337 0.51900 0.52848 0.55928 0.57098 0.57840 0.58600 0.60443 0.60959 0.61121 0.61411 0.63235 0.64824 0.65261 0.67574 0.68108 0.68757 0.72007 0.74492 0.80209 0.80785 0.85646 0.86814 0.87871 0.88804 0.89294 0.91079 0.92550 0.93229 0.95378 0.95919 0.98539 1.01738 1.03775 1.05226 1.05848 1.06262 1.08070 1.09625 1.13284 1.14696 1.16523 1.22163 1.23495 1.26983 1.28937 1.32145 1.35185 1.41300 1.45186 1.47543 1.54757 5.12520 5.14398 5.23701 7.44541 22.27888 22.38285 22.47141 22.50506 22.53739 22.55284 22.57708 22.60044 22.62816 22.65389 22.71088 22.73338 22.73684 22.79459 31.45401 31.59006 191.69963</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">S N N C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">0.204990 -0.191340 -0.109427 0.105248 0.183164 0.351143 -0.336911 -0.188668 -0.329151 -0.385858 -0.387696 -0.231162 -0.183466 -0.170269 -0.230216 -0.223265 -0.865804 0.256193 0.245898 0.258168 0.214651 0.281120 0.228514 0.238872 0.234393 0.239885 0.261862 0.264642 0.264491</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">S N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">0.204990 -0.191340 -0.109427 0.105248 0.183164 0.351143 -0.080718 0.057229 -0.070983 -0.171207 -0.106576 -0.002648 0.055407 0.064124 0.009669 -0.223265 -0.074810</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.12976612e-01 1.64064043e+00 2.58594874e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.97948507e+02 3.31229924e+00 1.71181900e+02 -1.82985446e-02 -9.80684106e-03 7.27066112e+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">-8.4031 -4.9018 -1.8382 0.0020 0.0030 0.0032 34.3426 39.8127 54.4604</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="81">33.8802 39.8116 54.3887 73.6774 117.8256 173.5861 214.7505 226.6159 232.5901 248.7186 298.3997 355.5524 362.6963 404.6035 433.7427 451.0600 509.3532 522.6741 566.8475 590.9927 611.7394 631.6686 665.7208 671.9091 707.3900 709.1928 738.5408 743.5731 756.4212 776.4780 821.4897 833.9972 852.5185 896.9516 917.4737 923.3703 945.8021 967.4708 967.5915 987.8192 991.1969 1003.5992 1006.6158 1054.8976 1078.8366 1117.5966 1119.1312 1144.3105 1195.9747 1205.2088 1235.1556 1250.1695 1281.9988 1307.0226 1333.5280 1349.3632 1366.3095 1375.9633 1413.5879 1443.8368 1454.4543 1459.8333 1466.5999 1506.9597 1523.2480 1547.2813 1565.7031 1614.7000 1634.0435 3006.9999 3123.6757 3126.1560 3133.9961 3134.0775 3154.3022 3157.1657 3167.5014 3168.1220 3184.7776 3193.1257 3241.1500</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">3.6013 5.0114 4.3823 5.3879 6.1243 3.6511 1.3359 8.9376 3.9134 2.8518 5.0566 5.1633 4.3693 2.8639 3.0291 8.0350 2.9502 5.0432 3.1465 7.2234 6.5715 6.9197 1.8172 7.1836 6.9350 2.5493 2.0829 3.3606 2.0003 4.6712 1.4601 1.4410 1.4440 7.4180 6.3989 1.3447 1.3878 1.1938 1.2743 1.3823 1.3520 2.9151 2.5149 3.3457 2.5548 1.6205 1.4434 1.2963 1.1452 1.6188 2.9553 2.1603 2.4568 1.5517 2.1276 1.1553 5.1604 2.3789 3.7930 2.8172 1.0522 1.6694 1.4367 4.8501 5.7941 5.3853 7.0123 6.1402 6.8288 1.0290 1.1062 1.0880 1.0912 1.1000 1.0873 1.0943 1.0954 1.0894 1.0962 1.1011 1.0986</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0024 0.0047 0.0076 0.0172 0.0501 0.0648 0.0363 0.2704 0.1247 0.1039 0.2653 0.3846 0.3386 0.2762 0.3358 0.9632 0.4510 0.8117 0.5957 1.4865 1.4489 1.6267 0.4745 1.9108 2.0446 0.7554 0.6694 1.0948 0.6743 1.6593 0.5806 0.5905 0.6184 3.5162 3.1735 0.6755 0.7314 0.6584 0.7029 0.7947 0.7826 1.7299 1.5014 2.1936 1.7519 1.1925 1.0651 1.0001 0.9651 1.3854 2.6564 1.9894 2.3790 1.5618 2.2291 1.2393 5.6759 2.6536 4.4656 3.4602 1.3115 2.0961 1.8207 6.4893 7.9209 7.5963 10.1282 9.4323 10.7429 5.4821 6.3597 6.2645 6.3144 6.3660 6.3741 6.4263 6.4755 6.4421 6.5506 6.6149 6.7996</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.1216 1.9713 0.8951 0.6932 2.0412 1.6092 0.0221 1.3662 2.4881 0.0000 1.3361 4.3505 3.4371 0.0194 6.3727 15.2563 28.9792 3.1756 0.0972 1.5455 0.0054 0.3476 3.0748 1.0277 6.3722 0.8007 16.0437 13.4255 140.3336 2.6113 21.4747 0.0285 29.4328 1.5976 1.1724 1.5509 1.3218 7.3780 3.4128 15.6960 0.9223 11.0515 5.7000 29.1113 32.6088 7.7063 15.3169 21.5553 10.3126 5.7066 75.8738 7.7247 26.7837 0.3463 44.2949 1.4760 7.0296 68.9857 4.4390 63.5866 15.3207 121.4700 9.9588 5.8666 18.6436 1.4927 1.6566 85.7837 2.2062 30.6709 19.0828 18.8718 3.5668 9.7059 4.9806 16.0259 2.0275 3.1822 7.3464 12.0292 0.6236</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7047">0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.06 0.00 0.00 -0.14 0.00 0.00 -0.11 0.00 0.00 0.18 0.00 0.00 0.02 0.00 0.00 -0.13 0.00 0.00 -0.01 0.00 0.00 0.14 0.00 0.00 0.02 0.00 0.00 -0.13 0.00 0.00 -0.05 0.00 0.00 0.29 0.00 0.00 -0.27 0.00 0.00 -0.22 0.00 0.00 0.29 0.00 0.00 0.09 0.00 0.00 -0.18 0.00 0.00 -0.04 0.00 0.00 0.23 0.00 0.00 0.09 0.00 0.00 -0.18 0.00 0.00 0.36 -0.08 -0.15 0.35 0.08 0.15 0.35 0.00 0.00 -0.13 0.00 0.00 -0.03 0.00 0.00 0.17 0.00 0.00 0.13 0.00 0.00 0.07 0.00 0.00 0.16 0.00 0.00 0.02 0.00 0.00 -0.16 0.00 0.00 0.03 0.00 0.00 0.28 0.00 0.00 0.01 0.00 0.00 -0.21 0.00 0.00 -0.11 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 -0.16 0.00 0.00 -0.06 0.00 0.00 -0.24 0.00 0.00 0.11 0.00 0.00 0.43 0.00 0.00 -0.07 0.00 0.00 -0.32 0.00 0.00 -0.14 0.00 0.00 0.31 0.00 0.00 -0.20 0.00 0.00 -0.32 0.13 -0.03 -0.09 -0.13 0.03 -0.09 0.00 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                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">228.2281999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H12N2S/c1-17-12-7-5-11(6-8-12)13-10-16-9-3-2-4-14(16)15-13/h2-10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,13,12,9,10,11,14,15,8,7,6,16,4,5,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:29SNN2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s2s3;s4;s2s4;s2;s5;s6;s6;s8;s9s12;s10;s11;s1s14s15;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
