<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000268520</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.11353"
                        y3="-1.36818"
                        z3="-1.57143"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.07149"
                        y3="-1.14358"
                        z3="2.30118"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.02788"
                        y3="-2.77728"
                        z3="0.66855"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.12454"
                        y3="-4.08797"
                        z3="-1.32719"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.03088"
                        y3="-0.36673"
                        z3="-0.02547"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.28314"
                        y3="0.46596"
                        z3="-0.02338"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.2634"
                        y3="0.39724"
                        z3="-0.0343"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.01263"
                        y3="-1.43568"
                        z3="1.1401"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.60559"
                        y3="1.21991"
                        z3="-1.16787"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.28389"
                        y3="1.78479"
                        z3="0.17157"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.13364"
                        y3="0.51423"
                        z3="1.08997"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.47727"
                        y3="-0.28921"
                        z3="-0.21835"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.09855"
                        y3="-2.91742"
                        z3="-0.63927"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.77412"
                        y3="1.98222"
                        z3="-1.20175"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.49772"
                        y3="2.47898"
                        z3="0.16991"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.30222"
                        y3="1.28202"
                        z3="1.05067"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.68578"
                        y3="0.40957"
                        z3="-0.21944"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.62883"
                        y3="2.01216"
                        z3="-0.09402"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.69972"
                        y3="1.7957"
                        z3="-0.02934"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.94314"
                        y3="1.2244"
                        z3="-2.03398"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.35616"
                        y3="2.33229"
                        z3="0.34519"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.88991"
                        y3="-0.03275"
                        z3="2.00534"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.48946"
                        y3="-1.37042"
                        z3="-0.35588"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.02024"
                        y3="2.55649"
                        z3="-2.09375"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.50265"
                        y3="3.55624"
                        z3="0.33023"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.95705"
                        y3="1.30829"
                        z3="1.92123"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.62139"
                        y3="-0.1289"
                        z3="-0.3642"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.54123"
                        y3="2.60487"
                        z3="-0.12415"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.64382"
                        y3="2.33736"
                        z3="-0.03033"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.26912"
                        y3="-4.11174"
                        z3="-2.32377"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.16578"
                        y3="-4.96867"
                        z3="-0.82777"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
               </bondArray>
               <formula concise="C15H12N2OS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.23829999999987</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/C15H12N2OS/c16-14-17-13(18)15(19-14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,16,15,17,9,11,10,12,6,7,8,13,5,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:31SO1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s5;s6;s7;s6;s7;s1s3s4;s9;s10;s11;s12;s14s16;s15s17;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6730.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=000268520.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000268520</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">32 16 14 14 12 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="31">31.9720718 15.9949146 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 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="31">0 0 2 2 0 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="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">5 13 8 8 13 13 30 31 6 7 8 9 11 10 12 14 20 15 21 16 22 17 23 18 24 19 25 18 26 19 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.8438 1.8081 1.1987 1.4226 1.3172 1.358 1.0073 1.0133 1.5038 1.503 1.5821 1.4079 1.4019 1.4029 1.4066 1.3956 1.0904 1.3983 1.0911 1.3988 1.0938 1.396 1.09 1.3995 1.0891 1.3969 1.0891 1.3965 1.0897 1.3992 1.0892 1.0884 1.0884</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="53">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">5 8 13 13 30 1 1 1 6 6 7 5 5 9 5 5 10 2 2 3 6 6 14 7 7 15 6 6 16 7 7 17 1 1 3 9 9 18 10 10 19 11 11 18 12 12 19 14 14 16 15 15 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 3 4 4 4 5 5 5 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 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">13 13 30 31 31 6 7 8 7 8 8 9 11 11 10 12 12 3 5 5 14 20 20 15 21 21 16 22 22 17 23 23 3 4 4 18 24 24 19 25 25 18 26 26 19 27 27 16 28 28 17 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">91.8764 115.5282 121.6198 120.0187 117.4698 105.3418 108.0444 104.5937 115.8264 113.3276 108.91 119.0841 121.693 119.2225 120.9616 119.7262 119.2934 123.5216 123.3877 113.0906 120.2646 120.5799 119.1528 120.2327 120.4787 119.2853 120.2268 120.8109 118.9563 120.1915 120.6802 119.1274 114.9078 118.5055 126.5626 120.2543 119.8108 119.9349 120.2844 119.6548 120.06 120.3588 119.5261 120.115 120.2927 119.7545 119.9521 119.657 120.1129 120.2297 119.6946 120.2031 120.1012</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">13 13 13 5 5 13 13 8 8 30 30 31 31 1 1 7 7 8 8 1 1 6 6 8 8 1 1 6 6 7 7 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 6 6 20 20 7 7 21 21 6 6 22 22 7 7 23 23 9 9 24 24 10 10 25 25 11 11 26 26 12 12 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">5 5 5 13 13 8 8 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">6 7 8 3 4 2 5 1 4 1 3 1 3 9 11 9 11 9 11 10 12 10 12 10 12 2 3 2 3 2 3 14 20 14 20 16 22 16 22 15 21 15 21 17 23 17 23 18 24 18 24 19 25 19 25 18 26 18 26 19 27 19 27 16 28 16 28 17 29 17 29 14 28 14 28 15 29 15 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">119.3175 -116.3157 -0.4012 0.5847 178.9193 -179.6658 0.2192 -0.5652 -178.7431 7.8863 -173.9943 176.8033 -5.0773 51.0681 -129.1805 -68.2479 111.5035 164.8242 -15.4244 -127.9609 53.626 -10.1333 171.4536 118.9778 -59.4353 -179.9127 0.2022 65.8816 -114.0036 -64.6015 115.5134 -178.8366 1.7689 1.4058 -177.9887 178.953 -1.9458 -1.2959 177.8052 -179.5351 -0.1965 -1.1152 178.2233 179.5782 -0.0655 1.1385 -178.5052 -0.5445 179.5249 178.8586 -1.072 0.3525 -179.9725 -178.994 0.6811 0.3268 -179.7657 -178.7909 1.1165 -0.3987 179.9003 179.2505 -0.4505 -0.4376 179.7984 179.4929 -0.2711 0.3978 179.9966 -179.2759 0.3229 0.5478 -179.6885 -179.3591 0.4046 -0.374 -179.9732 179.3264 -0.2728</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">175</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 10153 NPrTT= 51794 LenC2= 9252 LenP2D= 30246.</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= 222 RedAO= T EigKep= 8.36D-04 NBF= 222</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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 19 out of a maximum of 175</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="87">0.00097 0.00367 0.00433 0.01636 0.01684 0.01844 0.01935 0.01974 0.02051 0.02064 0.02077 0.02090 0.02102 0.02106 0.02112 0.02114 0.02119 0.02121 0.02122 0.02126 0.02127 0.02157 0.02291 0.02329 0.02583 0.04217 0.05043 0.08661 0.10292 0.14850 0.15807 0.15860 0.15980 0.15992 0.15999 0.16000 0.16006 0.16011 0.16014 0.16024 0.16148 0.16231 0.17170 0.20877 0.21968 0.21999 0.22010 0.22090 0.23699 0.23766 0.24165 0.24600 0.25006 0.25429 0.26207 0.29329 0.31843 0.34314 0.34441 0.34670 0.34813 0.34852 0.34910 0.34913 0.34921 0.34989 0.34997 0.35452 0.38166 0.39324 0.41789 0.41830 0.42104 0.42749 0.45325 0.45421 0.45539 0.45728 0.45875 0.45911 0.46169 0.46484 0.47329 0.48180 0.55044 0.58796 0.91816</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.15225089D-08.</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">0.00205005 0.00000198 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000111 0.00000014 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="165">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="165">3.67427 3.48412 2.36667 2.65330 2.50190 2.57247 1.92295 1.92728 2.89766 2.90951 3.02410 2.68287 2.67870 2.68736 2.67518 2.66548 2.07074 2.66468 2.06750 2.66880 2.06853 2.67192 2.06838 2.67293 2.07062 2.67276 2.07046 2.67021 2.07049 2.66864 2.07093 2.07064 2.07066 1.53368 1.98275 2.12816 2.06159 2.09343 1.86905 1.95745 1.81502 1.98647 1.95421 1.87509 2.08487 2.12293 2.07408 2.04798 2.15982 2.07338 2.18186 2.08927 2.01202 2.10627 2.08572 2.09119 2.10336 2.08490 2.09473 2.10252 2.09905 2.08143 2.10436 2.08917 2.08961 2.07826 2.06604 2.13880 2.09722 2.08998 2.09599 2.10149 2.08557 2.09612 2.10104 2.08737 2.09477 2.10092 2.08590 2.09637 2.08522 2.09893 2.09903 2.08280 2.10017 2.10021 2.12551 -1.96655 0.05412 -0.02826 3.12695 -3.08552 0.06444 -0.01537 3.11202 -0.02017 3.13554 3.11717 -0.01031 1.44725 -1.63885 -0.72632 2.47076 -2.85713 0.33995 -2.96864 0.24183 -0.84334 2.36713 1.33058 -1.74214 3.07105 -0.07844 1.05900 -2.09048 -1.13429 1.99941 -3.08078 0.06438 0.00688 -3.13115 3.08443 -0.07788 -0.00200 3.11888 -3.08240 0.03823 -0.00615 3.11447 3.08241 -0.06878 0.01064 -3.14055 -0.00532 3.13792 3.13270 -0.00724 -0.00189 3.13597 -3.12239 0.01547 -0.00446 3.13284 -3.12554 0.01176 -0.00715 3.13444 -3.13914 0.00244 -0.00120 -3.13804 3.13874 0.00189 0.00550 -3.13781 -3.13234 0.00754 0.00606 -3.14028 -3.13122 0.00562 -0.00101 -3.14090 3.14059 0.00070</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="165">0.00000 0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00005 -0.00003 0.00005 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00006 -0.00006 0.00000 0.00004 -0.00005 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="165">0.00027 -0.00002 -0.00009 0.00013 0.00002 -0.00001 0.00001 0.00001 0.00005 -0.00020 -0.00005 0.00004 0.00001 -0.00007 0.00008 0.00000 -0.00002 0.00005 0.00002 0.00003 0.00000 -0.00002 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00005 0.00000 0.00000 0.00000 -0.00010 -0.00005 0.00002 0.00003 -0.00005 -0.00013 -0.00005 0.00005 0.00028 -0.00009 -0.00009 0.00024 -0.00021 -0.00004 0.00004 -0.00012 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00003 -0.00003 0.00007 0.00002 -0.00009 -0.00002 0.00003 -0.00001 0.00014 -0.00006 -0.00008 0.00004 -0.00001 -0.00003 -0.00001 -0.00003 0.00004 -0.00005 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00034 -0.00011 -0.00020 0.00013 0.00019 -0.00023 -0.00020 0.00002 -0.00004 -0.00001 0.00004 -0.00028 -0.00022 0.00032 0.00050 0.00029 0.00046 0.00027 0.00044 0.00150 0.00236 0.00151 0.00236 0.00152 0.00237 0.00030 0.00028 0.00046 0.00043 0.00023 0.00021 0.00012 0.00006 -0.00005 -0.00012 -0.00014 -0.00002 0.00002 0.00015 0.00073 0.00061 -0.00009 -0.00020 -0.00074 -0.00103 0.00013 -0.00016 0.00009 -0.00007 0.00016 0.00000 0.00002 -0.00008 0.00014 0.00004 -0.00003 0.00004 -0.00015 -0.00009 -0.00010 -0.00008 0.00019 0.00021 -0.00009 -0.00009 0.00006 0.00006 0.00000 0.00004 0.00010 0.00014 0.00006 0.00006 -0.00001 0.00000 0.00004 0.00000 0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="165">-0.00016 0.00015 0.00006 -0.00004 -0.00002 0.00001 -0.00001 0.00000 -0.00012 0.00002 0.00020 -0.00011 0.00010 0.00005 0.00000 0.00003 0.00001 0.00001 -0.00003 -0.00008 0.00002 -0.00003 -0.00001 -0.00007 0.00000 -0.00003 0.00000 0.00006 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00007 -0.00007 -0.00002 0.00009 0.00007 -0.00001 -0.00002 0.00007 -0.00013 0.00000 0.00014 -0.00014 0.00000 0.00009 -0.00009 -0.00001 0.00005 0.00000 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00004 -0.00004 0.00002 -0.00008 0.00006 0.00000 -0.00009 0.00008 -0.00009 -0.00003 0.00012 0.00002 -0.00002 0.00000 -0.00002 0.00003 -0.00002 -0.00004 0.00003 0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00000 0.00016 0.00029 0.00028 -0.00027 -0.00061 0.00020 0.00013 0.00013 0.00048 -0.00008 -0.00043 0.00072 0.00037 0.00120 0.00119 0.00111 0.00111 0.00115 0.00115 -0.00015 0.00003 -0.00001 0.00017 -0.00013 0.00006 -0.00037 -0.00030 -0.00038 -0.00031 -0.00039 -0.00032 -0.00004 -0.00006 -0.00004 -0.00006 0.00003 0.00001 0.00002 0.00001 0.00033 0.00033 0.00015 0.00016 -0.00049 -0.00040 -0.00031 -0.00022 0.00001 0.00010 0.00003 0.00013 0.00007 0.00006 0.00007 0.00005 0.00003 -0.00002 0.00005 -0.00001 0.00025 0.00020 0.00016 0.00011 0.00005 0.00009 -0.00005 -0.00001 -0.00014 -0.00023 -0.00012 -0.00021 -0.00007 -0.00011 -0.00001 -0.00006 -0.00002 0.00007 0.00002 0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="165">0.00010 0.00013 -0.00003 0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00018 0.00015 -0.00006 0.00011 -0.00002 0.00008 0.00003 0.00000 0.00007 -0.00001 -0.00005 0.00002 -0.00005 0.00002 -0.00004 0.00001 -0.00004 0.00001 0.00005 -0.00001 0.00004 0.00000 0.00001 0.00000 -0.00005 0.00001 -0.00005 0.00001 0.00004 -0.00006 -0.00006 0.00004 0.00035 -0.00021 -0.00009 0.00038 -0.00035 -0.00004 0.00013 -0.00021 0.00001 0.00005 0.00000 -0.00006 -0.00003 0.00008 -0.00004 0.00000 0.00007 -0.00007 0.00009 -0.00006 -0.00003 -0.00001 -0.00006 0.00008 0.00005 -0.00009 0.00005 0.00006 -0.00003 -0.00003 -0.00002 0.00000 0.00002 -0.00009 0.00004 0.00004 0.00000 0.00004 -0.00004 0.00001 -0.00003 0.00002 0.00004 -0.00001 -0.00002 -0.00018 0.00019 0.00008 -0.00014 -0.00042 -0.00003 -0.00007 0.00015 0.00044 -0.00009 -0.00039 0.00044 0.00015 0.00152 0.00169 0.00140 0.00157 0.00142 0.00159 0.00135 0.00239 0.00149 0.00253 0.00139 0.00243 -0.00007 -0.00002 0.00008 0.00012 -0.00015 -0.00011 0.00009 -0.00001 -0.00009 -0.00019 -0.00012 0.00000 0.00004 0.00015 0.00106 0.00095 0.00006 -0.00005 -0.00123 -0.00143 -0.00018 -0.00038 0.00009 0.00004 0.00019 0.00013 0.00010 -0.00002 0.00021 0.00009 0.00001 0.00002 -0.00010 -0.00009 0.00015 0.00012 0.00035 0.00032 -0.00004 0.00000 0.00001 0.00005 -0.00013 -0.00019 -0.00001 -0.00007 -0.00001 -0.00005 -0.00002 -0.00006 0.00001 0.00007 0.00004 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="165">3.67437 3.48424 2.36664 2.65339 2.50190 2.57248 1.92295 1.92729 2.89758 2.90933 3.02426 2.68281 2.67881 2.68733 2.67526 2.66551 2.07074 2.66474 2.06749 2.66876 2.06856 2.67188 2.06840 2.67290 2.07062 2.67271 2.07047 2.67026 2.07048 2.66869 2.07093 2.07065 2.07066 1.53363 1.98277 2.12811 2.06160 2.09347 1.86899 1.95740 1.81506 1.98682 1.95399 1.87500 2.08525 2.12259 2.07404 2.04811 2.15962 2.07339 2.18192 2.08928 2.01196 2.10623 2.08580 2.09115 2.10336 2.08497 2.09466 2.10261 2.09900 2.08140 2.10435 2.08911 2.08968 2.07831 2.06595 2.13885 2.09728 2.08995 2.09596 2.10146 2.08557 2.09614 2.10095 2.08742 2.09481 2.10092 2.08594 2.09633 2.08522 2.09890 2.09906 2.08284 2.10016 2.10019 2.12533 -1.96637 0.05420 -0.02839 3.12653 -3.08555 0.06437 -0.01522 3.11246 -0.02026 3.13515 3.11761 -0.01016 1.44876 -1.63716 -0.72493 2.47233 -2.85572 0.34154 -2.96729 0.24422 -0.84185 2.36966 1.33196 -1.73971 3.07098 -0.07846 1.05908 -2.09036 -1.13444 1.99930 -3.08069 0.06437 0.00679 -3.13134 3.08431 -0.07788 -0.00196 3.11903 -3.08134 0.03917 -0.00609 3.11442 3.08118 -0.07020 0.01045 -3.14093 -0.00522 3.13796 3.13289 -0.00711 -0.00179 3.13595 -3.12218 0.01556 -0.00445 3.13286 -3.12565 0.01167 -0.00700 3.13456 -3.13880 0.00276 -0.00124 -3.13805 3.13875 0.00195 0.00536 -3.13800 -3.13236 0.00747 0.00605 -3.14033 -3.13124 0.00556 -0.00100 -3.14083 3.14062 0.00080</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">0.000060 0.000015 0.007862 0.002050</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">-1.604259e-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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">5 13 8 8 13 13 30 31 6 7 8 9 11 10 12 14 20 15 21 16 22 17 23 18 24 19 25 18 26 19 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.9443 1.8437 1.2524 1.4041 1.324 1.3613 1.0176 1.0199 1.5334 1.5396 1.6003 1.4197 1.4175 1.4221 1.4156 1.4105 1.0958 1.4101 1.0941 1.4123 1.0946 1.4139 1.0945 1.4145 1.0957 1.4144 1.0956 1.413 1.0957 1.4122 1.0959 1.0957 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="53">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">5 8 13 13 30 1 1 1 6 6 7 5 5 9 5 5 10 2 2 3 6 6 14 7 7 15 6 6 16 7 7 17 1 1 3 9 9 18 10 10 19 11 11 18 12 12 19 14 14 16 15 15 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 3 4 4 4 5 5 5 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 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">13 13 30 31 31 6 7 8 7 8 8 9 11 11 10 12 12 3 5 5 14 20 20 15 21 21 16 22 22 17 23 23 3 4 4 18 24 24 19 25 25 18 26 26 19 27 27 16 28 28 17 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">87.8733 113.6034 121.9344 118.1207 119.9445 107.0887 112.1538 103.993 113.8165 111.9677 107.4348 119.4542 121.635 118.8361 117.3406 123.7488 118.796 125.0116 119.7064 115.2803 120.6801 119.5031 119.8165 120.5139 119.4561 120.0191 120.4657 120.267 119.2569 120.5711 119.7009 119.7257 119.0753 118.3756 122.5443 120.1617 119.7468 120.0914 120.4064 119.4944 120.0988 120.3806 119.5976 120.0213 120.3741 119.513 120.1129 119.4741 120.2598 120.2656 119.3357 120.3309 120.3333</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="78">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">13 13 13 5 5 13 13 8 8 30 30 31 31 1 1 7 7 8 8 1 1 6 6 8 8 1 1 6 6 7 7 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 6 6 20 20 7 7 21 21 6 6 22 22 7 7 23 23 9 9 24 24 10 10 25 25 11 11 26 26 12 12 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">5 5 5 13 13 8 8 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">6 7 8 3 4 2 5 1 4 1 3 1 3 9 11 9 11 9 11 10 12 10 12 10 12 2 3 2 3 2 3 14 20 14 20 16 22 16 22 15 21 15 21 17 23 17 23 18 24 18 24 19 25 19 25 18 26 18 26 19 27 19 27 16 28 16 28 17 29 17 29 14 28 14 28 15 29 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">121.7826 -112.6752 3.101 -1.619 179.161 -176.7873 3.6924 -0.8806 178.3054 -1.1554 179.6533 178.6008 -0.5906 82.9211 -93.8993 -41.6153 141.5643 -163.7017 19.478 -170.0908 13.8557 -48.3199 135.6266 76.2364 -99.8172 175.9581 -4.4943 60.6765 -119.7759 -64.9901 114.5575 -176.5157 3.6885 0.3941 -179.4017 176.7248 -4.462 -0.1146 178.6985 -176.6083 2.1902 -0.3524 178.446 176.6091 -3.9405 0.6095 -179.9402 -0.3046 179.7898 179.4906 -0.415 -0.1081 179.678 -178.8997 0.8864 -0.2553 179.4988 -179.0804 0.6737 -0.4095 179.5901 -179.8596 0.1399 -0.0687 -179.7967 179.8366 0.1086 0.3149 -179.7831 -179.4699 0.4321 0.3472 -179.9248 -179.4059 0.3221 -0.0581 -179.9601 179.9423</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.113527"
                                 y3="-1.368179"
                                 z3="-1.571432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.071488"
                                 y3="-1.143577"
                                 z3="2.301182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.027881"
                                 y3="-2.777283"
                                 z3="0.668546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.124536"
                                 y3="-4.087971"
                                 z3="-1.327194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.03088"
                                 y3="-0.366727"
                                 z3="-0.025469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.283136"
                                 y3="0.465956"
                                 z3="-0.02338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.2634"
                                 y3="0.397241"
                                 z3="-0.034299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.012631"
                                 y3="-1.435675"
                                 z3="1.140095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.605587"
                                 y3="1.219905"
                                 z3="-1.167872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.283885"
                                 y3="1.784794"
                                 z3="0.171571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.133638"
                                 y3="0.51423"
                                 z3="1.089975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.47727"
                                 y3="-0.289214"
                                 z3="-0.218352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.098553"
                                 y3="-2.917417"
                                 z3="-0.639269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.774123"
                                 y3="1.982218"
                                 z3="-1.201751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.497725"
                                 y3="2.478976"
                                 z3="0.169906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.302224"
                                 y3="1.28202"
                                 z3="1.050666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.685781"
                                 y3="0.409569"
                                 z3="-0.219439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.628826"
                                 y3="2.012164"
                                 z3="-0.094021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.699724"
                                 y3="1.795701"
                                 z3="-0.029339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.943135"
                                 y3="1.224395"
                                 z3="-2.033984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.356162"
                                 y3="2.33229"
                                 z3="0.345194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.889909"
                                 y3="-0.032752"
                                 z3="2.005338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.489458"
                                 y3="-1.370416"
                                 z3="-0.35588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.020242"
                                 y3="2.556494"
                                 z3="-2.093751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.502646"
                                 y3="3.556239"
                                 z3="0.330233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.957049"
                                 y3="1.308291"
                                 z3="1.921233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.621391"
                                 y3="-0.128897"
                                 z3="-0.3642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.541228"
                                 y3="2.604874"
                                 z3="-0.124151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.643817"
                                 y3="2.337362"
                                 z3="-0.030326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.269121"
                                 y3="-4.111744"
                                 z3="-2.323766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.165784"
                                 y3="-4.968666"
                                 z3="-0.827765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                        </bondArray>
                        <formula concise="C15H12N2OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.23829999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12N2OS/c16-14-17-13(18)15(19-14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,16,15,17,9,11,10,12,6,7,8,13,5,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:31SO1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s5;s6;s7;s6;s7;s1s3s4;s9;s10;s11;s12;s14s16;s15s17;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 3.883531 0.000000 2.647718 2.311789 0.000000 2.730758 4.676857 2.389607 0.000000 1.843838 2.455052 2.508475 3.943465 0.000000 2.669925 3.135154 3.545846 4.876529 1.503832 0.000000 2.715771 3.041257 3.498428 4.869812 1.502959 2.547486 0.000000 2.715299 1.198711 1.422643 3.625052 1.582113 2.578544 2.510619 0.000000 3.014512 4.520284 4.673232 5.512934 2.510416 1.407933 3.192624 3.872654 0.000000 3.864202 3.818443 4.772867 6.222485 2.529125 2.892566 1.402892 3.595212 3.234541 0.000000 3.835023 3.012960 3.930124 5.573101 2.538088 1.401871 3.580160 2.900192 2.423776 3.759955 0.000000 3.115641 3.586889 3.640447 4.735977 2.516750 3.840436 1.406619 3.038782 4.455194 2.424400 4.859806 0.000000 1.808118 3.438266 1.317199 1.357981 2.624376 3.637275 3.634262 2.318201 4.434863 4.967835 4.348340 3.703982 0.000000 4.294251 5.489867 5.804542 6.624443 3.798232 2.431183 4.491847 4.993219 1.395616 4.288638 2.795929 5.805481 5.610836 0.000000 4.965027 4.853025 5.852827 7.227887 3.811829 4.287717 2.428761 4.737241 4.495785 1.398320 5.114321 2.795360 6.042887 5.469972 0.000000 4.905787 4.339268 5.229271 6.677479 3.818131 2.428220 4.775448 4.287438 2.793626 4.696593 1.398799 6.122233 5.545688 2.417137 5.987307 0.000000 4.407155 4.672142 4.973513 5.997791 3.801819 4.973103 2.429477 4.329583 5.436428 2.795217 5.965832 1.395993 5.056311 6.720753 2.417749 7.155875 0.000000 5.095762 5.421072 6.040457 7.142297 4.313819 2.810340 5.152225 5.164382 2.423701 4.925136 2.425127 6.526577 6.087766 1.399457 6.149975 1.396455 7.489160 0.000000 5.189323 5.218695 5.940898 7.136315 4.312020 5.157243 2.809162 5.040240 5.456567 2.424203 6.076442 2.424250 6.083782 6.581796 1.396913 7.103348 1.399176 7.332031 0.000000 2.761095 5.042858 4.914752 5.421336 2.719928 2.175628 3.090586 4.250205 1.090419 3.184044 3.417711 4.157728 4.451197 2.149285 4.274415 3.883772 5.038192 3.405433 5.089315 0.000000 4.193749 3.998572 5.134178 6.651895 2.751706 2.511244 2.170601 3.866192 2.715737 1.091131 3.171616 3.418913 5.360537 3.509170 2.153726 3.870988 3.886133 4.021880 3.406994 2.928497 0.000000 4.210960 2.273441 3.575837 5.537789 2.773392 2.175449 3.779996 2.517240 3.423339 4.091350 1.093838 4.907425 4.303974 3.889390 5.378561 2.152826 6.019435 3.407759 6.223114 4.335080 3.659827 0.000000 2.872821 3.599724 3.060346 3.893780 2.732886 4.208953 2.175142 2.894283 4.913093 3.418620 5.197634 1.089982 3.028419 6.297693 3.885143 6.523601 2.148988 6.995986 3.405241 4.618633 4.330414 5.152043 0.000000 4.911707 6.524167 6.710714 7.288459 4.664686 3.416771 5.220470 5.966028 2.155219 4.924704 3.884974 6.468216 6.373028 1.089051 5.964739 3.404579 7.286500 2.159998 7.070965 2.468286 4.171190 4.978391 6.985529 0.000000 5.891569 5.646542 6.828728 8.251248 4.683475 4.899698 3.412899 5.636955 4.957858 2.156054 5.596977 3.884469 7.043748 5.715663 1.089139 6.275955 3.406388 6.337121 2.159116 4.785439 2.470965 5.914505 4.974219 6.113712 0.000000 5.842505 4.731292 5.805127 7.372929 4.691496 3.411870 5.648646 4.888546 3.883266 5.545788 2.155539 6.966370 6.269033 3.406834 6.789827 1.089666 7.987680 2.159726 7.916342 4.973375 4.704919 2.465469 7.342899 4.307634 7.022265 0.000000 5.041099 5.369865 5.449426 6.255034 4.670645 5.944194 3.414932 5.021080 6.421870 3.884355 6.939644 2.155047 5.489023 7.736403 3.405323 8.171671 1.089159 8.527791 2.160018 5.965193 4.975225 6.929717 2.467099 8.282344 4.307150 8.993239 0.000000 6.122443 6.419523 7.068683 8.108554 5.402165 3.898755 6.210912 6.217876 3.409616 5.889985 3.411947 7.592360 7.106223 2.161384 7.046217 2.159923 8.515405 1.088435 8.281126 4.301100 4.927374 4.303636 8.080048 2.488988 7.122340 2.491182 9.564764 0.000000 6.224015 6.201537 6.962239 8.105798 5.400455 6.215383 3.897602 6.087165 6.449633 3.411046 7.107234 3.410012 7.104477 7.518258 2.160060 8.088378 2.161014 8.279277 1.088443 6.038822 4.304071 7.242302 4.300566 7.939996 2.490036 8.879328 2.488857 9.189419 0.000000 2.849099 5.506013 3.285257 1.007286 4.400464 5.222580 5.284054 4.386236 5.616824 6.588452 6.043979 5.156275 2.071965 6.683586 7.570431 7.048347 6.364881 7.332232 7.477569 5.386339 7.002849 6.164923 4.358579 7.217130 8.574635 7.810097 6.604550 8.258460 8.425426 0.000000 3.676857 4.947516 2.657089 1.013289 4.673299 5.606302 5.609377 4.048003 6.362949 6.979214 6.132889 5.408733 2.060988 7.433578 7.972264 7.241328 6.643043 7.827070 7.831749 6.357141 7.412976 5.946623 4.496709 8.147311 9.007524 7.831403 6.823145 8.774856 8.783292 1.727140 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4169353 0.3584077 0.2477733</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-10.01016 -9.96356 -9.92352 -9.92109 -9.90727 -9.90636 -9.90534 -9.90443 -9.90406 -9.90394 -9.90333 -9.90270 -9.90181 -9.90175 -7.70963 -5.73217 -5.72760 -5.71908 -0.99369 -0.91595 -0.84744 -0.80610 -0.78393 -0.75378 -0.69266 -0.68483 -0.68248 -0.67717 -0.63783 -0.59098 -0.56138 -0.55677 -0.54510 -0.53524 -0.52421 -0.49358 -0.48106 -0.47669 -0.44830 -0.42429 -0.41246 -0.40689 -0.40228 -0.39712 -0.38515 -0.38085 -0.37670 -0.37320 -0.36773 -0.35246 -0.34199 -0.33024 -0.32317 -0.31535 -0.30791 -0.30398 -0.29833 -0.25156 -0.23826 -0.23388 -0.23050 -0.22910 -0.22642 -0.21408 -0.20551</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="152">-0.07312 -0.05723 -0.04119 -0.03956 -0.03114 -0.01280 0.01678 0.02835 0.05785 0.09148 0.09455 0.10080 0.10422 0.11361 0.13024 0.13442 0.13619 0.13879 0.14202 0.15624 0.16041 0.16260 0.16935 0.18451 0.20605 0.21380 0.21700 0.21842 0.22238 0.23317 0.24361 0.25625 0.25974 0.26256 0.27083 0.27883 0.28839 0.29442 0.30036 0.30843 0.31583 0.32438 0.33274 0.33448 0.34035 0.35236 0.35627 0.35855 0.36319 0.36940 0.37549 0.38009 0.38202 0.39111 0.39521 0.41070 0.41170 0.41504 0.42172 0.42258 0.42978 0.43705 0.44664 0.44895 0.46088 0.46692 0.47846 0.48398 0.48887 0.50504 0.50923 0.51839 0.52567 0.55393 0.56106 0.57688 0.58750 0.59520 0.60131 0.61578 0.63004 0.64227 0.64955 0.65414 0.65802 0.66804 0.67562 0.68517 0.69818 0.71478 0.72818 0.73278 0.74388 0.76709 0.79295 0.82767 0.84179 0.84284 0.88375 0.89009 0.90141 0.90509 0.91995 0.92417 0.93408 0.96088 0.97740 0.98542 1.01374 1.02131 1.02659 1.05662 1.08017 1.10320 1.11180 1.14113 1.14439 1.19601 1.20631 1.25916 1.28551 1.31783 1.36322 1.37447 1.40639 1.45185 1.50165 1.52408 1.75092 5.14610 5.17800 5.27498 7.47362 22.29267 22.39466 22.40154 22.50600 22.55032 22.55947 22.56437 22.58418 22.64314 22.67220 22.69169 22.69849 22.75394 22.79561 22.80138 31.42254 31.53103 41.56744 191.73622</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="222">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="222">-88.10543 -18.75605 -14.05753 -13.99677 -10.02341 -10.01016 -9.96356 -9.92352 -9.92109 -9.90727 -9.90636 -9.90534 -9.90443 -9.90406 -9.90394 -9.90333 -9.90270 -9.90181 -9.90175 -7.70963 -5.73217 -5.72760 -5.71908 -0.99369 -0.91595 -0.84744 -0.80610 -0.78393 -0.75378 -0.69266 -0.68483 -0.68248 -0.67717 -0.63783 -0.59098 -0.56138 -0.55677 -0.54510 -0.53524 -0.52421 -0.49358 -0.48106 -0.47669 -0.44830 -0.42429 -0.41246 -0.40689 -0.40228 -0.39712 -0.38515 -0.38085 -0.37670 -0.37320 -0.36773 -0.35246 -0.34199 -0.33024 -0.32317 -0.31535 -0.30791 -0.30398 -0.29833 -0.25156 -0.23826 -0.23388 -0.23050 -0.22910 -0.22642 -0.21408 -0.20551 -0.07312 -0.05723 -0.04119 -0.03956 -0.03114 -0.01280 0.01678 0.02835 0.05785 0.09148 0.09455 0.10080 0.10422 0.11361 0.13024 0.13442 0.13619 0.13879 0.14202 0.15624 0.16041 0.16260 0.16935 0.18451 0.20605 0.21380 0.21700 0.21842 0.22238 0.23317 0.24361 0.25625 0.25974 0.26256 0.27083 0.27883 0.28839 0.29442 0.30036 0.30843 0.31583 0.32438 0.33274 0.33448 0.34035 0.35236 0.35627 0.35855 0.36319 0.36940 0.37549 0.38009 0.38202 0.39111 0.39521 0.41070 0.41170 0.41504 0.42172 0.42258 0.42978 0.43705 0.44664 0.44895 0.46088 0.46692 0.47846 0.48398 0.48887 0.50504 0.50923 0.51839 0.52567 0.55393 0.56106 0.57688 0.58750 0.59520 0.60131 0.61578 0.63004 0.64227 0.64955 0.65414 0.65802 0.66804 0.67562 0.68517 0.69818 0.71478 0.72818 0.73278 0.74388 0.76709 0.79295 0.82767 0.84179 0.84284 0.88375 0.89009 0.90141 0.90509 0.91995 0.92417 0.93408 0.96088 0.97740 0.98542 1.01374 1.02131 1.02659 1.05662 1.08017 1.10320 1.11180 1.14113 1.14439 1.19601 1.20631 1.25916 1.28551 1.31783 1.36322 1.37447 1.40639 1.45185 1.50165 1.52408 1.75092 5.14610 5.17800 5.27498 7.47362 22.29267 22.39466 22.40154 22.50600 22.55032 22.55947 22.56437 22.58418 22.64314 22.67220 22.69169 22.69849 22.75394 22.79561 22.80138 31.42254 31.53103 41.56744 191.73622</array>
                     <matrix cols="222"
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                            size="222">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="222">0.74106 1.22731 0.97821 1.00683 1.08395 0.83576 1.81029 1.78967 1.79646 0.20903 0.21199 0.21132 0.85147 0.59095 0.67340 0.88965 0.31352 0.49918 1.13245 0.85917 0.97681 0.83271 0.99759 1.31176 1.10112 0.34077 0.39679 0.18747 1.15968 0.83041 0.87896 0.71458 0.93776 1.02816 0.98728 0.31701 0.15067 -0.02983 1.15905 0.83136 0.82454 0.70637 1.19213 0.97158 0.99999 0.50791 0.17025 0.17128 1.17435 0.81359 0.70006 0.91473 0.91824 0.89068 0.79430 0.21497 0.18135 0.15740 1.17433 0.81381 0.75139 0.36568 0.86416 0.82565 0.91839 -0.08166 0.02422 -0.12883 1.17435 0.81385 0.75443 0.34545 0.88770 0.91947 0.79762 -0.18691 -0.29329 0.20567 1.17455 0.81383 0.79389 0.27625 0.73581 0.86350 0.89030 0.15363 0.17591 0.05612 1.17435 0.81396 0.75241 0.51918 0.89778 0.82531 0.90828 0.11849 0.13182 0.18242 1.17435 0.81395 0.75331 0.55609 0.95014 0.91792 0.76208 0.13000 0.10492 0.22277 1.17435 0.81396 0.75201 0.56738 0.87733 0.82960 0.92431 0.07664 0.18472 0.20153 1.17434 0.81398 0.75272 0.53378 0.92032 0.94305 0.76892 -0.00090 0.20919 0.22748 1.17450 0.81422 0.78208 0.40304 0.76366 0.87268 0.90042 0.21980 0.11583 0.12312 1.17438 0.81409 0.75415 0.52561 0.88190 0.82764 0.91531 0.04642 0.19783 0.12035 1.17438 0.81410 0.75549 0.51713 0.92069 0.94225 0.76059 -0.04515 0.16031 0.24334 1.17438 0.81408 0.75444 0.52397 0.88905 0.81745 0.91586 0.12246 0.13823 0.09524 1.17438 0.81409 0.75521 0.52061 0.93860 0.92384 0.76101 0.12158 -0.00270 0.23966 1.17439 0.81412 0.75545 0.52989 0.89659 0.82590 0.89807 0.15723 0.19139 0.00100 1.17439 0.81412 0.75589 0.52731 0.93873 0.92205 0.75917 0.10676 0.01660 0.23134 0.51834 0.22985 0.51591 0.22345 0.51239 0.21317 0.51848 0.23245 0.51928 0.24846 0.51915 0.24889 0.51857 0.24829 0.51920 0.25186 0.51919 0.24742 0.51925 0.24732 0.49367 0.17022 0.48690 0.16732</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5195 -1.1597 -4.7819</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9479</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.6024 -92.7339 -121.5496</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.0790 1.8976 14.4451</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.3595 14.2281 -14.5876 1.0790 1.8976 14.4451</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-23.7688 -71.1676 6.0273 4.3292 40.6401 22.5026 21.5549 3.9205 -51.2695 -2.7743</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2824.5690 -1837.2583 -872.8019 2.3393 45.6243 -141.0389 160.3364 -6.4845 -19.9160 -865.0568 -673.4814 -496.3678 -37.0040 -47.2095 -3.8482</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="0.241518"
                                 y3="-1.701641"
                                 z3="-1.516198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.050997"
                                 y3="-0.742298"
                                 z3="2.366197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.008056"
                                 y3="-2.685545"
                                 z3="1.032176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.16717"
                                 y3="-4.324786"
                                 z3="-0.64926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.050561"
                                 y3="-0.403452"
                                 z3="-0.08138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.293916"
                                 y3="0.493246"
                                 z3="-0.116621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.27715"
                                 y3="0.370827"
                                 z3="-0.171864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.005253"
                                 y3="-1.297643"
                                 z3="1.244601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.340061"
                                 y3="1.587553"
                                 z3="-1.019923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.439108"
                                 y3="1.492281"
                                 z3="0.687464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.430833"
                                 y3="0.21968"
                                 z3="0.68457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.360317"
                                 y3="-0.018964"
                                 z3="-0.995794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.114515"
                                 y3="-3.02721"
                                 z3="-0.241042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.498792"
                                 y3="2.384812"
                                 z3="-1.126047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.65483"
                                 y3="2.206279"
                                 z3="0.711386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.588721"
                                 y3="1.021758"
                                 z3="0.58223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.576397"
                                 y3="0.702035"
                                 z3="-0.97377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.630157"
                                 y3="2.104497"
                                 z3="-0.324722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.729805"
                                 y3="1.817576"
                                 z3="-0.121536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.463837"
                                 y3="1.814905"
                                 z3="-1.637414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.617935"
                                 y3="1.787402"
                                 z3="1.347448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.413229"
                                 y3="-0.605057"
                                 z3="1.40408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.252184"
                                 y3="-0.880544"
                                 z3="-1.662129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.518924"
                                 y3="3.223593"
                                 z3="-1.830782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.763215"
                                 y3="3.064527"
                                 z3="1.383764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.456453"
                                 y3="0.802573"
                                 z3="1.21426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.401367"
                                 y3="0.389139"
                                 z3="-1.623762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.529952"
                                 y3="2.724828"
                                 z3="-0.403462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.67275"
                                 y3="2.375451"
                                 z3="-0.10453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.256311"
                                 y3="-4.576972"
                                 z3="-1.63106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.118414"
                                 y3="-5.054647"
                                 z3="0.061421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                        </bondArray>
                        <formula concise="C15H12N2OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.23829999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12N2OS/c16-14-17-13(18)15(19-14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,16,15,17,9,11,10,12,6,7,8,13,5,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:31SO1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s5;s6;s7;s6;s7;s1s3s4;s9;s10;s11;s12;s14s16;s15s17;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 4.009850 0.000000 2.743095 2.357470 0.000000 2.763693 4.687728 2.354792 0.000000 1.944341 2.473007 2.539959 3.963956 0.000000 2.807826 3.082165 3.622096 4.976615 1.533375 0.000000 2.899777 3.030552 3.521607 4.935863 1.539647 2.574572 0.000000 2.801093 1.252389 1.404067 3.574918 1.600287 2.597700 2.531380 0.000000 3.503125 4.339246 4.928276 6.038942 2.551034 1.419716 3.008226 3.906699 0.000000 4.228684 3.120632 4.429557 6.181038 2.530621 3.018948 1.422088 3.185910 3.263132 0.000000 3.650748 3.148452 3.809114 5.249329 2.576950 1.417507 3.808604 2.924110 2.442572 4.073815 0.000000 3.141937 4.142361 4.093464 5.004836 2.606975 3.793248 1.415645 3.492952 4.034139 2.442508 5.082883 0.000000 1.843715 3.470722 1.323950 1.361293 2.629389 3.714846 3.672624 2.283174 4.837836 4.868436 4.094434 3.967870 0.000000 4.684719 5.336291 6.053985 7.119164 3.854812 2.459408 4.384557 5.044867 1.410511 4.426340 2.823251 5.422734 5.979798 0.000000 5.350028 4.267605 5.571200 7.243608 3.841656 4.383226 2.459069 4.425161 4.397659 1.410087 5.459969 2.820090 5.997149 5.474290 0.000000 4.798340 4.420631 5.184916 6.465997 3.871715 2.456389 4.966796 4.328395 2.818420 5.050894 1.412269 6.242140 5.398336 2.442145 6.356233 0.000000 4.544047 5.066549 5.313433 6.276028 3.895291 4.949571 2.457497 4.655421 4.995782 2.819963 6.250566 1.413921 5.297828 6.305779 2.439629 7.339092 0.000000 5.233467 5.375517 6.166221 7.309808 4.377503 2.845603 5.206788 5.220492 2.448484 5.205456 2.451445 6.391025 6.221026 1.414456 6.370631 1.413013 7.370386 0.000000 5.486472 5.125953 5.954877 7.293388 4.384717 5.195348 2.848005 5.044126 5.153984 2.451038 6.415336 2.452081 6.185873 6.334525 1.414362 7.395230 1.412186 7.368354 0.000000 3.525650 4.778414 5.253898 6.225774 2.741012 2.179134 2.695225 4.267787 1.095788 3.021646 3.435903 3.427915 5.051530 2.174242 3.923789 3.914180 4.242923 3.439855 4.459207 0.000000 4.594839 2.785435 4.525329 6.477814 2.699681 2.733772 2.179348 3.146976 3.078658 1.094075 3.491725 3.433604 5.122526 4.023563 2.174621 4.343699 3.913895 4.576350 3.441302 3.174963 0.000000 3.800901 2.648945 3.213933 4.805972 2.798112 2.184413 4.129750 2.520746 3.440206 4.444420 1.094621 5.374908 3.722544 3.917675 5.836836 2.168812 6.575582 3.436765 6.777427 4.348221 3.861996 0.000000 2.629458 4.592575 3.943783 4.329201 2.833553 4.104963 2.176583 3.697533 4.405469 3.436856 5.352396 1.094539 3.496989 5.789793 3.914610 6.540036 2.175301 6.730607 3.440442 3.826595 4.341228 5.589598 0.000000 5.435390 6.320396 7.035628 7.994045 4.723206 3.448737 5.029956 6.022542 2.173438 5.000501 3.918960 5.917632 6.883385 1.095723 5.853654 3.437320 6.651741 2.180695 6.629103 2.499034 4.690807 5.013388 6.295701 0.000000 6.336762 4.776318 6.385753 8.205016 4.700092 5.032192 3.447374 5.162775 4.979562 2.170265 5.963235 3.915678 6.930410 5.869403 1.095641 6.720302 3.435200 6.686987 2.180621 4.593794 2.496918 6.345221 5.010210 6.185435 0.000000 5.611788 4.902111 5.668507 6.939774 4.748164 3.445078 5.914553 4.931394 3.914035 5.959098 2.173354 7.213017 5.969721 3.436998 7.265922 1.095656 8.326119 2.178586 8.356398 5.009774 5.170787 2.488417 7.490815 4.345990 7.567614 0.000000 5.093065 6.010461 5.984051 6.636435 4.777741 5.892246 3.445153 5.513489 5.896170 3.915823 7.213604 2.174115 5.828940 7.200182 3.435886 8.313129 1.095887 8.314766 2.179016 5.069833 5.009750 7.522963 2.496508 7.481137 4.345855 9.310546 0.000000 6.262785 6.377857 7.206019 8.294054 5.473099 3.941340 6.270358 6.282075 3.442212 6.191847 3.444688 7.440098 7.253165 2.182511 7.289229 2.181273 8.374356 1.095738 8.314215 4.345560 5.517716 4.340030 7.783336 2.515998 7.516639 2.513461 9.311984 0.000000 6.539535 6.097987 6.976041 8.283401 5.480192 6.256512 3.943749 6.090755 6.132913 3.444369 7.465314 3.446000 7.219784 7.243935 2.183195 8.399763 2.181259 8.310244 1.095746 5.389663 4.346903 7.833928 4.345889 7.444424 2.517174 9.357109 2.515383 9.214182 0.000000 2.877663 5.547723 3.277227 1.017583 4.456693 5.392334 5.381586 4.369421 6.288830 6.714599 5.753136 5.293935 2.086629 7.331452 7.744307 6.881089 6.556645 7.598118 7.684922 6.395248 7.081036 5.444307 4.467337 8.124538 8.752097 7.394359 6.808544 8.549110 8.658067 0.000000 3.707652 4.892549 2.563396 1.019874 4.653881 5.673854 5.606940 3.940848 6.839631 6.758703 5.792592 5.711385 2.049878 7.900748 7.799640 7.016905 6.918282 7.983407 7.878433 7.084920 7.000693 5.183411 5.100343 8.824518 8.716270 7.379339 7.273449 8.955334 8.842463 1.763996 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3967055 0.3548527 0.2400798</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= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 10153 NPrTT= 51794 LenC2= 9200 LenP2D= 30065.</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= 222 RedAO= T EigKep= 7.88D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 216 217 217 217 217 MxSgAt= 31 MxSgA2= 31.</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">-1160.12014965145</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.56219058564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.557959065800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.20213207851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.639941492862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.46144083035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.259308751841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.47201405189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010573221540</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.48960595814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017591906248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.49083568601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001229727870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.49099922447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000163538464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.49103002093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030796461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.49103428944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004268511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.49103687457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002585125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.49105828745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021412889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.49105861129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000323840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.49105858059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000030700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.49105903497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000454374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.49105905405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.49105905510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.49105905518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.49105905521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.49105905517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000041</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">-1160.49105906</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.156606524029e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.724803969724e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.905994546814e+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=312081681.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169128 IEndB=      169128 NGot=   939524096 MDV=   632987088</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987088 LenY=   632937363</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=  24753 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">2.04401075e-01 -4.56261432e-01 -1.88136339e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">16 8 7 7 6 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">0.001076179 -0.009584447 -0.044773512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005224846 0.024181000 0.074864863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000299326 -0.014741131 0.007643657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002626543 -0.002543132 0.006306301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000471807 -0.005679902 0.006188719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001414429 0.003270003 0.007283095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002593709 0.006897607 0.003240356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005563957 -0.033800470 -0.070142591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001984698 0.003386233 -0.003413100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007030662 0.004445339 0.002096063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001134923 -0.005138008 0.010443276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002688387 -0.004388362 0.000329608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002718706 0.009511076 0.010420459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001185616 0.005017887 -0.008561073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001077099 0.009415323 0.001637667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006559529 0.000866870 0.007249470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007107404 -0.006991042 -0.000805993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009226532 0.005709765 0.000374658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008589683 0.006513332 -0.000125156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002733045 -0.001370703 -0.002905303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002054877 -0.000135540 -0.000119339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000563251 -0.000029613 -0.001322109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001303035 -0.003927283 -0.001146834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000861676 0.002378626 -0.003842037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000145318 0.004429497 0.000701320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002529264 0.000096990 0.003170227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003863685 -0.002253307 -0.000518457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004239827 0.002736996 -0.000187188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004323726 0.002549313 -0.000124726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000072781 0.002229071 -0.010249555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001023346 -0.003051989 0.006287235</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.074864863</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013264311</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">-1160.50780936807</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.50782878202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019413943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.50782875240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000029622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.50782883694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.50782887808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.50782888290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.50782888303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.50782888307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.50782888306</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">-1160.50782888</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">1.155603651086e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.677776068448e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.883180394961e+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=312081681.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169128 IEndB=      169128 NGot=   939524096 MDV=   632987088</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632987088 LenY=   632937363</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=  24753 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="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string" dictRef="x:label" size="222">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="222">-88.112756 -18.752269 -14.060512 -14.005975 -10.029132 -10.010432 -9.974818 -9.926828 -9.925020 -9.909957 -9.909292 -9.908645 -9.908341 -9.908078 -9.906965 -9.906471 -9.906364 -9.904871 -9.902878 -7.714070 -5.736512 -5.732805 -5.723819 -0.962495 -0.914862 -0.843263 -0.794252 -0.775500 -0.741235 -0.690030 -0.679386 -0.675988 -0.672303 -0.633518 -0.591789 -0.554072 -0.547976 -0.545387 -0.533294 -0.520134 -0.491596 -0.474312 -0.468559 -0.442326 -0.419370 -0.412311 -0.402290 -0.397705 -0.394220 -0.379967 -0.375630 -0.372716 -0.371617 -0.368989 -0.341181 -0.335913 -0.323651 -0.318543 -0.314199 -0.306930 -0.299357 -0.297320 -0.248945 -0.243429 -0.232380 -0.231471 -0.226853 -0.223234 -0.216545 -0.206341 -0.081414 -0.066744 -0.044992 -0.042567 -0.032604 -0.022465 0.008565 0.014825 0.046301 0.091508 0.095009 0.095957 0.099513 0.105722 0.125938 0.130792 0.132034 0.135814 0.140684 0.148890 0.156955 0.160952 0.164501 0.177902 0.200864 0.202813 0.207442 0.216789 0.224262 0.235382 0.241065 0.250023 0.251041 0.258974 0.263362 0.274261 0.279472 0.286976 0.293501 0.303950 0.313196 0.321040 0.328781 0.338683 0.343280 0.347280 0.351951 0.356620 0.360691 0.364142 0.370047 0.372153 0.377193 0.381546 0.391539 0.402490 0.405280 0.411734 0.416931 0.422620 0.427861 0.432920 0.435259 0.444822 0.455023 0.456238 0.473398 0.478575 0.488279 0.491452 0.498382 0.508910 0.524278 0.534480 0.556290 0.562711 0.571612 0.582573 0.594927 0.608635 0.612923 0.621211 0.632530 0.646735 0.654465 0.661969 0.671490 0.678766 0.692160 0.711950 0.715069 0.726060 0.739143 0.777400 0.783008 0.810509 0.832811 0.853256 0.863169 0.888514 0.903662 0.912863 0.920263 0.933702 0.943731 0.965388 0.969081 0.977118 0.990904 1.014161 1.044449 1.056848 1.064034 1.086811 1.106183 1.137362 1.143898 1.176397 1.203232 1.245887 1.285655 1.292361 1.343741 1.375074 1.393418 1.454146 1.514090 1.516971 1.745946 5.135371 5.164019 5.232308 7.484561 22.285190 22.383567 22.394073 22.493786 22.544349 22.553869 22.560285 22.577405 22.635776 22.655169 22.680572 22.690853 22.722374 22.776692 22.779650 31.418671 31.524236 41.571788 191.742633</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="222">121.095817 29.116426 22.045959 22.044927 15.957472 15.955793 15.957334 15.955067 15.955000 15.955867 15.955566 15.955437 15.954429 15.954492 15.955498 15.954651 15.956103 15.955601 15.954217 18.392342 17.453707 17.459183 17.471792 2.496522 2.027526 2.043242 1.521788 1.495418 1.699764 2.002556 1.606669 1.649284 1.647232 1.781002 1.706943 1.447419 1.446341 1.530345 1.608538 1.578283 1.722743 1.069709 1.184594 1.360289 1.350162 1.410766 1.271006 1.361653 1.522863 2.078607 1.237521 1.320774 1.288379 1.533257 1.853648 1.523085 1.179458 1.150951 1.441706 1.389768 1.455139 1.437553 1.720881 1.797282 1.351167 1.539109 1.455526 1.525362 1.654187 1.913122 2.040383 1.759215 1.394078 1.491185 1.436416 1.780003 2.146432 2.161559 1.651449 1.648568 1.540683 1.489278 1.331610 1.367860 1.505168 1.283661 1.151735 1.243857 1.207385 1.309657 1.391253 1.428394 1.627947 1.615828 1.723858 1.781239 1.082268 1.307311 1.055280 1.223628 1.265430 1.318516 1.258363 1.264410 1.248165 1.618691 1.430990 1.390736 1.361498 1.454125 1.507061 1.780064 1.743931 1.774778 1.673833 2.009873 1.756927 2.042034 1.715275 1.422531 1.648116 1.678522 1.513709 1.662920 1.791849 1.796837 1.956979 1.854729 2.213805 2.028445 2.226722 2.013253 2.510449 2.260804 2.311164 2.407949 2.100317 2.118468 2.432610 2.079019 1.974292 2.714590 1.936818 2.131610 2.004500 2.178316 2.086613 2.325910 2.048962 2.662576 2.882182 2.389417 2.814775 2.124187 2.156763 2.082104 1.817229 2.323860 2.344200 2.089035 2.899070 2.832907 2.578149 2.601982 2.465961 2.581158 2.750867 2.733582 2.604328 3.168171 2.866736 2.909104 2.848728 2.903044 2.929352 2.883411 2.828492 2.869499 2.861501 3.090338 2.991131 2.955283 2.967005 2.796453 2.997857 2.606870 2.653707 2.726148 2.569372 3.175400 2.756524 3.016329 3.374067 2.867314 3.044446 3.714694 3.007893 3.012694 5.244121 13.890708 13.836451 13.869384 29.784575 57.408833 57.404896 57.400082 57.398401 57.411386 57.406942 57.406612 57.405251 57.402989 57.396813 57.396189 57.398874 57.391998 57.380878 57.381766 80.072174 80.070067 105.841867 495.323468</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.155603651086D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5677.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-27T10:56:39.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">S O N N C 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="31">0.279948 -0.136637 0.025326 -0.534450 -0.759661 0.472853 0.581663 0.066219 -0.323977 -0.385539 -0.401830 -0.342879 -0.169344 -0.257684 -0.243123 -0.245166 -0.246282 -0.244034 -0.246367 0.251813 0.260638 0.274440 0.249063 0.232255 0.231966 0.233134 0.228947 0.233389 0.233428 0.336113 0.345776</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-10.01043 -9.97482 -9.92683 -9.92502 -9.90996 -9.90929 -9.90865 -9.90834 -9.90808 -9.90697 -9.90647 -9.90636 -9.90487 -9.90288 -7.71407 -5.73651 -5.73280 -5.72382 -0.96250 -0.91486 -0.84326 -0.79425 -0.77550 -0.74124 -0.69003 -0.67939 -0.67599 -0.67230 -0.63352 -0.59179 -0.55407 -0.54798 -0.54539 -0.53329 -0.52013 -0.49160 -0.47431 -0.46856 -0.44233 -0.41937 -0.41231 -0.40229 -0.39770 -0.39422 -0.37997 -0.37563 -0.37272 -0.37162 -0.36899 -0.34118 -0.33591 -0.32365 -0.31854 -0.31420 -0.30693 -0.29936 -0.29732 -0.24895 -0.24343 -0.23238 -0.23147 -0.22685 -0.22323 -0.21655 -0.20634</array>
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="222">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="222">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="222">0.74109 1.22726 0.97897 1.00635 1.08644 0.85802 1.80984 1.78933 1.79514 0.20933 0.21231 0.21162 0.84190 0.58199 0.65440 0.91736 0.32754 0.52905 1.13254 0.85910 0.97892 0.86302 0.99850 1.26935 1.09981 0.35625 0.38404 0.24172 1.15971 0.83036 0.88373 0.71968 0.94099 0.99770 1.00917 0.31343 0.09757 0.02106 1.15907 0.83135 0.82447 0.71534 1.18550 0.96163 1.00563 0.50432 0.16580 0.18966 1.17454 0.81359 0.70543 0.90088 0.89926 0.85222 0.76907 0.19476 0.14505 0.19711 1.17440 0.81391 0.75209 0.39662 0.87178 0.85104 0.85774 -0.10082 -0.10367 -0.01120 1.17439 0.81390 0.75061 0.40201 0.86629 0.85726 0.85848 -0.14009 -0.11208 0.01496 1.17461 0.81386 0.79324 0.31305 0.72543 0.85958 0.87274 0.17335 0.12743 0.08130 1.17438 0.81400 0.75236 0.55114 0.92060 0.85480 0.83905 0.13270 0.11088 0.21124 1.17439 0.81399 0.75488 0.54959 0.92481 0.84902 0.83776 0.11339 0.11345 0.19313 1.17438 0.81399 0.75283 0.57246 0.89034 0.87401 0.84893 0.04777 0.20191 0.19409 1.17439 0.81402 0.75132 0.55700 0.89115 0.87756 0.84510 0.05704 0.21441 0.22466 1.17458 0.81419 0.78270 0.42795 0.75223 0.86452 0.88958 0.21239 0.06671 0.15531 1.17441 0.81413 0.75479 0.53157 0.89303 0.87045 0.84305 -0.01171 0.18943 0.17526 1.17441 0.81413 0.75479 0.53422 0.89496 0.87265 0.83926 -0.00664 0.19079 0.17368 1.17441 0.81412 0.75466 0.53297 0.90986 0.85498 0.84125 0.13233 0.06475 0.15913 1.17441 0.81413 0.75487 0.52676 0.90674 0.85838 0.83997 0.11714 0.06918 0.16374 1.17443 0.81415 0.75595 0.54068 0.90962 0.86108 0.82936 0.11859 0.13023 0.11054 1.17442 0.81415 0.75548 0.54065 0.91290 0.86105 0.82753 0.12882 0.11717 0.11353 0.51487 0.22824 0.51288 0.21571 0.51559 0.23146 0.51350 0.23925 0.51598 0.25578 0.51582 0.25541 0.51575 0.25612 0.51609 0.25958 0.51574 0.25382 0.51581 0.25525 0.48820 0.17331 0.48278 0.16769</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">S O N N C 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="31">0.222045 -0.183261 0.026590 -0.542775 -0.651904 0.498104 0.514257 0.065418 -0.361149 -0.324402 -0.370723 -0.406644 -0.140165 -0.234413 -0.242240 -0.238452 -0.225329 -0.244629 -0.245714 0.256890 0.271405 0.252950 0.247259 0.228249 0.228767 0.228129 0.224330 0.230446 0.228935 0.338492 0.349533</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">2.03828992e-01 -8.54181597e-01 -1.70898799e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5181 -2.1711 -4.3438</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8837</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-106.7817 -87.3913 -125.1680</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.1070 4.3898 10.4109</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.3347 19.0557 -18.7210 -1.1070 4.3898 10.4109</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-8.2393 -103.7350 7.5468 5.3635 46.5625 16.1277 -2.3066 15.5743 -28.3525 -14.1247</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2867.8633 -1802.9461 -936.9456 -3.3912 86.4944 -44.6957 135.2110 -16.7520 34.5850 -907.8924 -670.5129 -534.0264 -11.1527 -66.8742 -4.7052</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">-1160.5078289</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.935E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.078E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.2488327,14.1674209,-13.9185882,-0.8230147,3.2637173,7.7402699</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H12N2O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.203829 -0.8541816 -1.708988</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="0.24151812"
                        y3="-1.70164084"
                        z3="-1.51619837">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000013946 0.000020261 -0.000029346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000013244 0.000015199 0.000035851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000015655 0.000007187 -0.000013589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000005768 -0.000015247 -0.000026453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000788 0.000041030 -0.000017776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000087916 0.000015154 -0.000067085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000046110 0.000002952 -0.000012762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000020509 -0.000048174 0.000017985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000003127 -0.000019021 0.000035800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000020609 0.000005251 -0.000000672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000056360 0.000004435 0.000028165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000029235 -0.000014954 0.000001449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000004389 -0.000019196 0.000027635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000022098 0.000003886 0.000024019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000017129 0.000002473 0.000006182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000005926 -0.000033881 0.000033650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005452 -0.000010710 0.000002753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000014264 0.000009845 -0.000027611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000017608 -0.000000708 -0.000001480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003318 0.000005625 -0.000004815</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005187 0.000002511 -0.000001304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000012162 -0.000009736 -0.000002032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000022251 0.000004666 -0.000020969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001044 0.000004887 0.000007331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000000876 0.000001928 0.000003128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001495 -0.000003717 -0.000000996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001505 0.000006564 0.000002560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000054 0.000001669 0.000005594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002819 -0.000001609 0.000007429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002625 0.000015564 -0.000008515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000014344 0.000005864 -0.000004125</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.05099697"
                        y3="-0.74229818"
                        z3="2.36619656"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.00805638"
                        y3="-2.68554527"
                        z3="1.03217609"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.1671698"
                        y3="-4.32478611"
                        z3="-0.64926032"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.05056148"
                        y3="-0.4034521"
                        z3="-0.08138039"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.29391635"
                        y3="0.49324584"
                        z3="-0.11662058"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.27714963"
                        y3="0.3708266"
                        z3="-0.17186352"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.0052528"
                        y3="-1.29764281"
                        z3="1.24460072"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.34006112"
                        y3="1.58755322"
                        z3="-1.01992333"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.43910819"
                        y3="1.49228143"
                        z3="0.68746371"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.43083343"
                        y3="0.2196804"
                        z3="0.68457025"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.36031727"
                        y3="-0.01896377"
                        z3="-0.99579359"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.11451487"
                        y3="-3.02721001"
                        z3="-0.24104236"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.49879179"
                        y3="2.38481168"
                        z3="-1.12604742"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.65482969"
                        y3="2.2062794"
                        z3="0.71138579"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.58872089"
                        y3="1.02175785"
                        z3="0.58223044"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.57639712"
                        y3="0.70203457"
                        z3="-0.97376982"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.63015682"
                        y3="2.10449736"
                        z3="-0.32472201"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.72980461"
                        y3="1.81757567"
                        z3="-0.1215361"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.46383732"
                        y3="1.81490462"
                        z3="-1.63741432"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.61793455"
                        y3="1.78740158"
                        z3="1.34744787"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.4132286"
                        y3="-0.60505709"
                        z3="1.40407992"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.25218423"
                        y3="-0.8805438"
                        z3="-1.66212937"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.51892368"
                        y3="3.22359268"
                        z3="-1.83078166"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.7632155"
                        y3="3.06452656"
                        z3="1.38376402"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.45645309"
                        y3="0.80257303"
                        z3="1.21425962"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.4013671"
                        y3="0.38913854"
                        z3="-1.62376212"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.52995205"
                        y3="2.72482762"
                        z3="-0.40346156"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.67274958"
                        y3="2.37545119"
                        z3="-0.10453015"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.25631073"
                        y3="-4.57697224"
                        z3="-1.63106035"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.11841447"
                        y3="-5.05464664"
                        z3="0.06142138"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.23829999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H12N2OS/c16-14-17-13(18)15(19-14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,16,15,17,9,11,10,12,6,7,8,13,5,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:31SO1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s5;s6;s7;s6;s7;s1s3s4;s9;s10;s11;s12;s14s16;s15s17;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000268520</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H12N2OS)]</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="0.24152"
                        y3="-1.70164"
                        z3="-1.5162"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.0510"
                        y3="-0.7423"
                        z3="2.3662"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-0.00806"
                        y3="-2.68555"
                        z3="1.03218"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.16717"
                        y3="-4.32479"
                        z3="-0.64926"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.05056"
                        y3="-0.40345"
                        z3="-0.08138"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.29392"
                        y3="0.49325"
                        z3="-0.11662"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.27715"
                        y3="0.37083"
                        z3="-0.17186"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.00525"
                        y3="-1.29764"
                        z3="1.2446"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.34006"
                        y3="1.58755"
                        z3="-1.01992"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.43911"
                        y3="1.49228"
                        z3="0.68746"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.43083"
                        y3="0.21968"
                        z3="0.68457"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.36032"
                        y3="-0.01896"
                        z3="-0.99579"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.11452"
                        y3="-3.02721"
                        z3="-0.24104"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.49879"
                        y3="2.38481"
                        z3="-1.12605"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.65483"
                        y3="2.20628"
                        z3="0.71139"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.58872"
                        y3="1.02176"
                        z3="0.58223"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.5764"
                        y3="0.70204"
                        z3="-0.97377"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.63016"
                        y3="2.1045"
                        z3="-0.32472"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.72981"
                        y3="1.81758"
                        z3="-0.12154"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.46384"
                        y3="1.81491"
                        z3="-1.63741"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.61794"
                        y3="1.7874"
                        z3="1.34745"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.41323"
                        y3="-0.60506"
                        z3="1.40408"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.25218"
                        y3="-0.88054"
                        z3="-1.66213"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.51892"
                        y3="3.22359"
                        z3="-1.83078"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.76322"
                        y3="3.06453"
                        z3="1.38376"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.45645"
                        y3="0.80257"
                        z3="1.21426"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.40137"
                        y3="0.38914"
                        z3="-1.62376"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.52995"
                        y3="2.72483"
                        z3="-0.40346"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.67275"
                        y3="2.37545"
                        z3="-0.10453"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.25631"
                        y3="-4.57697"
                        z3="-1.63106"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.11841"
                        y3="-5.05465"
                        z3="0.06142"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
               </bondArray>
               <formula concise="C15H12N2OS"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.23829999999987</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/C15H12N2OS/c16-14-17-13(18)15(19-14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,16,15,17,9,11,10,12,6,7,8,13,5,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:31SO1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s5;s6;s7;s6;s7;s1s3s4;s9;s10;s11;s12;s14s16;s15s17;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25089.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=000268520-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000268520</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">32 16 14 14 12 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="31">31.9720718 15.9949146 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 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="31">0 0 2 2 0 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="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000142 0.000036 0.084514 0.026631</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">-4.729113e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1478.4842001088</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">516</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.241518"
                                 y3="-1.701641"
                                 z3="-1.516198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.050997"
                                 y3="-0.742298"
                                 z3="2.366197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.008056"
                                 y3="-2.685545"
                                 z3="1.032176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.16717"
                                 y3="-4.324786"
                                 z3="-0.64926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.050561"
                                 y3="-0.403452"
                                 z3="-0.08138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.293916"
                                 y3="0.493246"
                                 z3="-0.116621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.27715"
                                 y3="0.370827"
                                 z3="-0.171864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.005253"
                                 y3="-1.297643"
                                 z3="1.244601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.340061"
                                 y3="1.587553"
                                 z3="-1.019923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.439108"
                                 y3="1.492281"
                                 z3="0.687464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.430833"
                                 y3="0.21968"
                                 z3="0.68457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.360317"
                                 y3="-0.018964"
                                 z3="-0.995794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.114515"
                                 y3="-3.02721"
                                 z3="-0.241042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.498792"
                                 y3="2.384812"
                                 z3="-1.126047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.65483"
                                 y3="2.206279"
                                 z3="0.711386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.588721"
                                 y3="1.021758"
                                 z3="0.58223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.576397"
                                 y3="0.702035"
                                 z3="-0.97377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.630157"
                                 y3="2.104497"
                                 z3="-0.324722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.729805"
                                 y3="1.817576"
                                 z3="-0.121536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.463837"
                                 y3="1.814905"
                                 z3="-1.637414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.617935"
                                 y3="1.787402"
                                 z3="1.347448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.413229"
                                 y3="-0.605057"
                                 z3="1.40408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.252184"
                                 y3="-0.880544"
                                 z3="-1.662129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.518924"
                                 y3="3.223593"
                                 z3="-1.830782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.763215"
                                 y3="3.064527"
                                 z3="1.383764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.456453"
                                 y3="0.802573"
                                 z3="1.21426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.401367"
                                 y3="0.389139"
                                 z3="-1.623762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.529952"
                                 y3="2.724828"
                                 z3="-0.403462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.67275"
                                 y3="2.375451"
                                 z3="-0.10453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.256311"
                                 y3="-4.576972"
                                 z3="-1.63106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.118414"
                                 y3="-5.054647"
                                 z3="0.061421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                        </bondArray>
                        <formula concise="C15H12N2OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.23829999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12N2OS/c16-14-17-13(18)15(19-14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,16,15,17,9,11,10,12,6,7,8,13,5,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:31SO1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s5;s6;s7;s6;s7;s1s3s4;s9;s10;s11;s12;s14s16;s15s17;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 4.009850 0.000000 2.743094 2.357470 0.000000 2.763693 4.687728 2.354791 0.000000 1.944341 2.473007 2.539959 3.963956 0.000000 2.807826 3.082166 3.622096 4.976615 1.533376 0.000000 2.899778 3.030553 3.521608 4.935864 1.539647 2.574572 0.000000 2.801093 1.252389 1.404067 3.574917 1.600287 2.597701 2.531380 0.000000 3.503125 4.339246 4.928275 6.038942 2.551034 1.419715 3.008225 3.906699 0.000000 4.228684 3.120631 4.429556 6.181038 2.530620 3.018947 1.422088 3.185909 3.263132 0.000000 3.650747 3.148452 3.809113 5.249328 2.576949 1.417507 3.808604 2.924110 2.442572 4.073815 0.000000 3.141937 4.142361 4.093464 5.004836 2.606975 3.793247 1.415644 3.492952 4.034139 2.442508 5.082882 0.000000 1.843715 3.470722 1.323950 1.361293 2.629389 3.714846 3.672625 2.283174 4.837836 4.868436 4.094433 3.967869 0.000000 4.684720 5.336292 6.053985 7.119164 3.854813 2.459408 4.384557 5.044868 1.410511 4.426340 2.823251 5.422734 5.979799 0.000000 5.350028 4.267605 5.571199 7.243608 3.841655 4.383226 2.459068 4.425161 4.397659 1.410087 5.459969 2.820090 5.997149 5.474290 0.000000 4.798340 4.420631 5.184916 6.465997 3.871715 2.456389 4.966797 4.328395 2.818420 5.050894 1.412270 6.242140 5.398335 2.442145 6.356233 0.000000 4.544047 5.066549 5.313433 6.276028 3.895290 4.949570 2.457496 4.655422 4.995781 2.819963 6.250566 1.413922 5.297829 6.305779 2.439628 7.339092 0.000000 5.233467 5.375517 6.166220 7.309807 4.377503 2.845603 5.206788 5.220492 2.448484 5.205456 2.451445 6.391025 6.221025 1.414456 6.370631 1.413012 7.370386 0.000000 5.486472 5.125953 5.954877 7.293389 4.384717 5.195349 2.848005 5.044126 5.153984 2.451039 6.415336 2.452081 6.185873 6.334526 1.414362 7.395231 1.412186 7.368355 0.000000 3.525651 4.778414 5.253898 6.225774 2.741012 2.179134 2.695224 4.267788 1.095789 3.021646 3.435902 3.427914 5.051530 2.174243 3.923789 3.914180 4.242923 3.439856 4.459207 0.000000 4.594839 2.785435 4.525329 6.477814 2.699681 2.733772 2.179348 3.146976 3.078658 1.094075 3.491725 3.433604 5.122526 4.023564 2.174620 4.343699 3.913895 4.576351 3.441302 3.174963 0.000000 3.800901 2.648946 3.213933 4.805972 2.798113 2.184414 4.129751 2.520747 3.440206 4.444420 1.094621 5.374909 3.722545 3.917675 5.836836 2.168812 6.575582 3.436765 6.777427 4.348222 3.861997 0.000000 2.629457 4.592575 3.943782 4.329201 2.833552 4.104963 2.176582 3.697533 4.405469 3.436856 5.352395 1.094539 3.496988 5.789793 3.914610 6.540036 2.175301 6.730606 3.440442 3.826595 4.341228 5.589598 0.000000 5.435391 6.320397 7.035628 7.994046 4.723206 3.448737 5.029956 6.022543 2.173439 5.000502 3.918960 5.917632 6.883385 1.095724 5.853655 3.437320 6.651741 2.180695 6.629104 2.499035 4.690807 5.013389 6.295701 0.000000 6.336762 4.776318 6.385753 8.205016 4.700092 5.032192 3.447374 5.162775 4.979562 2.170265 5.963234 3.915679 6.930410 5.869402 1.095641 6.720302 3.435200 6.686986 2.180622 4.593793 2.496917 6.345221 5.010210 6.185435 0.000000 5.611788 4.902111 5.668506 6.939774 4.748164 3.445079 5.914554 4.931394 3.914035 5.959098 2.173355 7.213017 5.969721 3.436998 7.265922 1.095656 8.326119 2.178586 8.356399 5.009775 5.170787 2.488417 7.490815 4.345991 7.567613 0.000000 5.093065 6.010461 5.984051 6.636435 4.777741 5.892246 3.445152 5.513489 5.896169 3.915823 7.213603 2.174115 5.828940 7.200182 3.435885 8.313129 1.095887 8.314766 2.179016 5.069833 5.009749 7.522963 2.496508 7.481137 4.345855 9.310546 0.000000 6.262785 6.377858 7.206019 8.294055 5.473099 3.941341 6.270358 6.282075 3.442212 6.191847 3.444689 7.440098 7.253165 2.182510 7.289230 2.181273 8.374356 1.095738 8.314215 4.345560 5.517716 4.340030 7.783336 2.515997 7.516639 2.513462 9.311983 0.000000 6.539535 6.097987 6.976041 8.283401 5.480192 6.256512 3.943748 6.090755 6.132913 3.444370 7.465314 3.446001 7.219784 7.243935 2.183195 8.399764 2.181259 8.310245 1.095746 5.389663 4.346903 7.833928 4.345890 7.444425 2.517175 9.357110 2.515383 9.214182 0.000000 2.877662 5.547723 3.277226 1.017583 4.456693 5.392333 5.381586 4.369421 6.288829 6.714598 5.753135 5.293934 2.086628 7.331452 7.744307 6.881089 6.556645 7.598117 7.684922 6.395248 7.081036 5.444307 4.467336 8.124538 8.752097 7.394359 6.808544 8.549110 8.658067 0.000000 3.707652 4.892550 2.563397 1.019873 4.653881 5.673854 5.606941 3.940849 6.839631 6.758703 5.792592 5.711385 2.049878 7.900749 7.799640 7.016906 6.918283 7.983407 7.878433 7.084921 7.000694 5.183412 5.100343 8.824519 8.716270 7.379339 7.273450 8.955334 8.842463 1.763996 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H12N2OS</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.067021"
                                 y3="1.606019"
                                 z3="-1.385449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.055196"
                                 y3="0.543245"
                                 z3="2.479065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.181079"
                                 y3="2.51381"
                                 z3="1.191162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.163515"
                                 y3="4.197977"
                                 z3="-0.454533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.003825"
                                 y3="0.266367"
                                 z3="0.022315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.304261"
                                 y3="-0.541333"
                                 z3="-0.065599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.26971"
                                 y3="-0.595561"
                                 z3="-0.053193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.07759"
                                 y3="1.125062"
                                 z3="1.370252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.401036"
                                 y3="-1.609621"
                                 z3="-0.995646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.331475"
                                 y3="-1.744229"
                                 z3="0.782918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.440803"
                                 y3="-0.207674"
                                 z3="0.713034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.398667"
                                 y3="-0.263394"
                                 z3="-0.840066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.116281"
                                 y3="2.891163"
                                 z3="-0.076216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.608374"
                                 y3="-2.322421"
                                 z3="-1.149897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.494391"
                                 y3="-2.540828"
                                 z3="0.820368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.64773"
                                 y3="-0.925423"
                                 z3="0.562471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.561511"
                                 y3="-1.066959"
                                 z3="-0.804671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.73892"
                                 y3="-1.982417"
                                 z3="-0.370829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.615344"
                                 y3="-2.208982"
                                 z3="0.024276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.526231"
                                 y3="-1.883243"
                                 z3="-1.596146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.474669"
                                 y3="-1.996445"
                                 z3="1.414796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.38603"
                                 y3="0.597784"
                                 z3="1.452245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.367629"
                                 y3="0.618104"
                                 z3="-1.48815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.667024"
                                 y3="-3.142038"
                                 z3="-1.874741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.525747"
                                 y3="-3.419154"
                                 z3="1.474577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.515014"
                                 y3="-0.660854"
                                 z3="1.17752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.423054"
                                 y3="-0.797497"
                                 z3="-1.426043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.676642"
                                 y3="-2.537241"
                                 z3="-0.486973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.517094"
                                 y3="-2.83088"
                                 z3="0.051679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.118137"
                                 y3="4.477342"
                                 z3="-1.431964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.243097"
                                 y3="4.906853"
                                 z3="0.274373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                        </bondArray>
                        <formula concise="C15H12N2OS"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.23829999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H12N2OS/c16-14-17-13(18)15(19-14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,16H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,16,15,17,9,11,10,12,6,7,8,13,5,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:31SO1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s5;s6;s7;s6;s7;s1s3s4;s9;s10;s11;s12;s14s16;s15s17;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3967055 0.3548527 0.2400798</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= 10153 NPrTT= 51794 LenC2= 9200 LenP2D= 30065.</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= 222 RedAO= T EigKep= 7.88D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 216 216 216 216 216 MxSgAt= 31 MxSgA2= 31.</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">-1160.14051624767</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.36187071275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.778645534915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.16502680523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.803156092482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.47479358676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.309766781525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.48141563839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006622051631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.50563996001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024224321618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.50737602366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001736063649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.50763553953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000259515870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.50770998789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074448365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.50772361504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013627151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.50773443442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010819379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.50783463686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100202439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.50783375440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000882464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.50783521814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001463744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.50783531242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.50783538123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.50783538580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.50783538599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.50783538604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.50783538604</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">-1160.50783539</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.155603634333e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.677776065593e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.883180395765e+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=312082045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169492 IEndB=      169492 NGot=   939524096 MDV=   632986724</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   632986724 LenY=   632936999</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=  24753 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 939523560 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=311921859.</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= 24753 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 1.11D-14 1.04D-09 XBig12= 4.45D+02 8.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 1.11D-14 1.04D-09 XBig12= 1.61D+02 1.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 1.11D-14 1.04D-09 XBig12= 1.09D+00 1.06D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 1.11D-14 1.04D-09 XBig12= 8.44D-04 2.23D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">80 vectors produced by pass 4 Test12= 1.11D-14 1.04D-09 XBig12= 2.13D-07 3.47D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.11D-14 1.04D-09 XBig12= 2.19D-11 4.04D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.11D-14 1.04D-09 XBig12= 3.02D-15 5.53D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 473 with 96 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 191.58 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">205.131 1.564 216.222 -14.215 -8.127 153.394</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">353.818 6.829 420.770 -48.908 -44.869 384.398</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">PT2528.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Mar  1 11:02:32 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-88.11275 -18.75226 -14.06051 -14.00597 -10.02912 -10.01043 -9.97481 -9.92684 -9.92502 -9.90996 -9.90930 -9.90866 -9.90835 -9.90809 -9.90696 -9.90647 -9.90636 -9.90487 -9.90287 -7.71407 -5.73651 -5.73280 -5.72382 -0.96249 -0.91486 -0.84326 -0.79426 -0.77551 -0.74124 -0.69003 -0.67939 -0.67599 -0.67230 -0.63352 -0.59179 -0.55408 -0.54798 -0.54539 -0.53329 -0.52013 -0.49159 -0.47432 -0.46857 -0.44233 -0.41937 -0.41231 -0.40229 -0.39771 -0.39422 -0.37996 -0.37563 -0.37271 -0.37161 -0.36899 -0.34118 -0.33591 -0.32365 -0.31854 -0.31420 -0.30693 -0.29936 -0.29732 -0.24894 -0.24342 -0.23238 -0.23147 -0.22685 -0.22323 -0.21655 -0.20634</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="152">-0.08141 -0.06675 -0.04499 -0.04256 -0.03261 -0.02246 0.00857 0.01483 0.04630 0.09151 0.09500 0.09595 0.09950 0.10573 0.12594 0.13079 0.13204 0.13581 0.14069 0.14889 0.15696 0.16095 0.16450 0.17791 0.20086 0.20281 0.20746 0.21678 0.22427 0.23539 0.24107 0.25005 0.25104 0.25896 0.26335 0.27426 0.27944 0.28695 0.29353 0.30395 0.31318 0.32103 0.32879 0.33869 0.34327 0.34727 0.35195 0.35662 0.36069 0.36413 0.37004 0.37214 0.37717 0.38156 0.39154 0.40246 0.40526 0.41172 0.41693 0.42261 0.42787 0.43290 0.43526 0.44481 0.45503 0.45623 0.47339 0.47857 0.48828 0.49146 0.49839 0.50891 0.52428 0.53449 0.55630 0.56272 0.57162 0.58257 0.59492 0.60864 0.61292 0.62122 0.63254 0.64669 0.65446 0.66198 0.67149 0.67876 0.69215 0.71194 0.71506 0.72606 0.73915 0.77742 0.78301 0.81049 0.83280 0.85325 0.86317 0.88852 0.90367 0.91285 0.92026 0.93370 0.94373 0.96539 0.96910 0.97710 0.99089 1.01418 1.04446 1.05685 1.06401 1.08680 1.10618 1.13735 1.14390 1.17640 1.20323 1.24590 1.28566 1.29234 1.34373 1.37506 1.39341 1.45415 1.51408 1.51697 1.74595 5.13535 5.16403 5.23232 7.48456 22.28519 22.38356 22.39408 22.49379 22.54434 22.55386 22.56028 22.57740 22.63577 22.65517 22.68056 22.69085 22.72237 22.77668 22.77965 31.41867 31.52425 41.57180 191.74264</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">S O N N C 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="31">0.221968 -0.183245 0.026578 -0.542759 -0.651599 0.497917 0.514283 0.065306 -0.361169 -0.324401 -0.370749 -0.406691 -0.140159 -0.234342 -0.242284 -0.238419 -0.225367 -0.244606 -0.245715 0.256898 0.271403 0.252974 0.247287 0.228224 0.228792 0.228115 0.224357 0.230445 0.228935 0.338494 0.349530</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">S O N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.221968 -0.183245 0.026578 0.145265 -0.651599 0.497917 0.514283 0.065306 -0.104271 -0.052997 -0.117776 -0.159404 -0.140159 -0.006118 -0.013493 -0.010304 -0.001010 -0.014161 -0.016781</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">-9.91659238e-02 9.03573459e-01 -1.69275039e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.05130571e+02 1.56435420e+00 2.16221961e+02 -1.42148864e+01 -8.12659102e+00 1.53393870e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.8384 -1.0217 -0.0014 -0.0012 -0.0008 6.3420 22.8116 32.2086 42.2887</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="87">22.5759 32.0983 42.1963 71.0928 92.9684 125.2063 172.0047 197.8577 237.3502 246.4600 255.9706 289.7963 307.8393 332.5574 398.7008 403.7862 414.0673 463.4813 483.0640 498.8841 532.6350 550.8757 569.0848 595.6262 614.7553 616.2123 627.9155 632.1407 670.1787 696.2085 696.8557 706.2116 745.9319 766.6042 828.0462 845.6642 852.6521 886.1668 891.8888 926.2873 937.2190 975.6806 977.9351 989.5145 990.5007 995.3871 995.7709 1024.1098 1030.4052 1031.2272 1088.6994 1091.0377 1163.9480 1173.3968 1173.8644 1190.6583 1195.9891 1198.2869 1210.7117 1300.6116 1317.3995 1324.9357 1374.8302 1380.3838 1431.0420 1436.8203 1477.4186 1481.7326 1555.2091 1586.9064 1590.9000 1606.0589 1608.7828 1611.5382 1661.3345 3124.9709 3125.8978 3133.2295 3136.4368 3144.8414 3150.1133 3154.6009 3159.8519 3167.1810 3170.5865 3528.5480 3679.6990</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">4.0051 5.6100 4.1521 4.8079 5.5363 9.4505 7.8084 6.9224 4.7656 5.1721 6.6334 5.5346 4.9277 4.8475 2.7855 2.8757 10.5026 1.2054 4.0384 3.6943 1.4244 8.3942 7.4161 7.6574 6.1719 6.4169 3.3183 4.6643 6.3382 2.1967 2.7215 2.1450 2.2041 2.0273 3.8458 1.2590 1.2537 5.9029 3.2481 1.5433 1.8144 1.4007 1.3980 5.7887 5.3077 1.3274 1.3609 2.8198 2.3446 2.1667 1.6119 1.6068 3.2662 1.0812 1.0593 3.6587 1.1209 1.1391 4.0700 3.7996 1.3677 1.3240 6.7128 8.4542 2.2447 2.2587 2.1650 2.1807 3.9434 5.9077 6.1353 3.8226 3.7743 2.3281 5.8306 1.0848 1.0847 1.0880 1.0885 1.0927 1.0928 1.0961 1.0961 1.1012 1.0997 1.0452 1.1049</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0012 0.0034 0.0044 0.0143 0.0282 0.0873 0.1361 0.1597 0.1582 0.1851 0.2561 0.2739 0.2751 0.3159 0.2609 0.2762 1.0609 0.1526 0.5552 0.5417 0.2381 1.5008 1.4151 1.6006 1.3743 1.4356 0.7709 1.0982 1.6772 0.6273 0.7787 0.6303 0.7226 0.7019 1.5536 0.5305 0.5370 2.7311 1.5223 0.7802 0.9390 0.7856 0.7877 3.3395 3.0681 0.7749 0.7951 1.7425 1.4667 1.3576 1.1257 1.1269 2.6071 0.8771 0.8600 3.0560 0.9446 0.9637 3.5150 3.7869 1.3985 1.3693 7.4757 9.4912 2.7084 2.7474 2.7843 2.8208 5.6195 8.7654 9.1490 5.8094 5.7555 3.5623 9.4815 6.2416 6.2448 6.2928 6.3090 6.3672 6.3890 6.4265 6.4482 6.5085 6.5134 7.6671 8.8141</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">0.6007 3.3226 0.1555 0.3450 4.0949 3.7964 0.9011 4.4454 2.7149 1.6860 1.8053 1.6330 0.5198 0.0371 0.0098 0.4917 10.6531 19.0459 5.6874 0.6859 207.7938 47.2497 6.0453 2.9252 0.7833 0.2470 50.0411 15.6889 19.3739 39.6103 13.3777 36.6734 66.3211 48.8005 19.2165 0.3953 0.8001 2.0477 14.9677 1.2525 1.7840 0.4697 0.5703 1.5715 1.7731 0.5958 0.4370 62.2484 29.9293 13.2625 11.9543 8.4096 2.5635 0.4037 0.2824 130.9804 4.8739 0.8674 13.0967 179.2222 4.9213 0.1506 0.6640 0.2195 18.4836 6.6679 20.1450 19.5554 411.9660 1.4423 0.4042 55.0368 82.9105 262.4169 89.4575 1.2595 0.2690 3.0366 9.2553 22.6021 20.3554 24.9821 28.4935 18.6152 11.1649 134.5202 47.4083</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">16 8 7 7 6 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>
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                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">268.06703</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">4549.32227 5085.88892 7517.25562</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99997 3.6E-4 -0.00712 -3.9E-4 0.99999 -0.00384 0.00712 0.00385 0.99997</matrix>
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                            dictRef="cc:rottemp"
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                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                             units="nonsi:hartree">-1160.258862</scalar>
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                     <scalar dataType="xsd:string"
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                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">63.742</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">131.095</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.657</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.519</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">154.456</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">57.780</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">54.919</scalar>
                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.394</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.695</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.123</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.954</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.597</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.928</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.018</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.626</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.877</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.413</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.843</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.153</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.783</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.823</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.661</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.769</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.756</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.753</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.689</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.693</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.659</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.374</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.610</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.440</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.288</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.998</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">20.785954</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.965980</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.674033</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.367529</scalar>
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               </property>
               <property>
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                             dataType="xsd:string"
                             dictRef="g:irspectrum">000268520</scalar>
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               <property dictRef="cc:forces">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.8836</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.6747 -4.6797 -8.3972</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.3495 19.3853 -19.7348 0.6747 -4.6797 -8.3972</array>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2857.7228 -1856.0339 -945.1008 5.2802 -105.2668 18.2955 -128.7102 -14.4099 -51.0022 -902.3432 -673.0980 -538.2419 14.5683 49.9488 5.8450</array>
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               <property dictRef="cc:virtualorbs">
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               <property dictRef="cc:occupiedorbs">
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.692E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.559E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2328199</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2489732</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H12N2O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2038871 -0.8539913 -1.7090382</array>
                  <array dataType="xsd:double"
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                        x3="4.456453"
                        y3="0.802573"
                        z3="1.21426"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.401367"
                        y3="0.389139"
                        z3="-1.623762"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.529952"
                        y3="2.724828"
                        z3="-0.403462"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.67275"
                        y3="2.375451"
                        z3="-0.10453"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.256311"
                        y3="-4.576972"
                        z3="-1.63106"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.118414"
                        y3="-5.054647"
                        z3="0.061421"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.23829999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H12N2OS/c16-14-17-13(18)15(19-14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,16H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,14,16,15,17,9,11,10,12,6,7,8,13,5,4,3,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:31SO1N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s3s5;s6;s7;s6;s7;s1s3s4;s9;s10;s11;s12;s14s16;s15s17;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
