<?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-KIMIK2078</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000015236</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.3716"
                        y3="-2.2583"
                        z3="0.6512"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.4456"
                        y3="1.1423"
                        z3="0.0531"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.0661"
                        y3="-1.2274"
                        z3="-0.1598"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.4004"
                        y3="0.0838"
                        z3="-0.0646"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.4483"
                        y3="-1.4285"
                        z3="-0.1577"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.8628"
                        y3="-2.3902"
                        z3="-0.3451"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.3284"
                        y3="-0.3478"
                        z3="-0.0368"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.8445"
                        y3="0.4048"
                        z3="-0.0608"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.7757"
                        y3="0.9394"
                        z3="0.0689"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.8188"
                        y3="-0.5695"
                        z3="0.2498"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.9939"
                        y3="-2.8233"
                        z3="-0.2712"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.7226"
                        y3="-0.5266"
                        z3="-0.0225"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.2974"
                        y3="1.7076"
                        z3="-0.3518"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.6459"
                        y3="2.0195"
                        z3="0.1894"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.1815"
                        y3="-0.2343"
                        z3="0.2852"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.5717"
                        y3="0.5695"
                        z3="0.0989"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.6560"
                        y3="2.0321"
                        z3="-0.3267"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.0318"
                        y3="1.8448"
                        z3="0.2056"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.5970"
                        y3="1.0622"
                        z3="-0.0053"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.4334"
                        y3="-3.3375"
                        z3="-0.0158"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.1289"
                        y3="-2.4843"
                        z3="-1.4037"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.9576"
                        y3="-2.8729"
                        z3="-0.7840"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.3703"
                        y3="-3.4656"
                        z3="-0.9003"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.0917"
                        y3="-3.2755"
                        z3="0.7206"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.2013"
                        y3="-1.4982"
                        z3="-0.0753"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.5947"
                        y3="2.4980"
                        z3="-0.6081"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.2468"
                        y3="3.0286"
                        z3="0.2735"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.9338"
                        y3="-0.9794"
                        z3="0.5349"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.6481"
                        y3="0.4286"
                        z3="0.1164"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.9752"
                        y3="3.0446"
                        z3="-0.5559"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.6855"
                        y3="2.7067"
                        z3="0.3022"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.6530"
                        y3="1.3139"
                        z3="0.0189"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
               </bondArray>
               <formula concise="C 17 H 13 N 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">250.25359999999984</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/C17H13NS/c1-11-12-6-2-4-8-15(12)18-17-13-7-3-5-9-16(13)19-10-14(11)17/h2-9H,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,16,17,18,19,12,13,14,15,6,5,7,8,3,9,10,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:32SN2C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s1s3;s5;s4;s2s7;s1s8;s5;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s6;s6;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22994.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=000015236.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000015236</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">32 14 12 12 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">31.9720718 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 2 0 0 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">6 10 4 9 4 5 6 8 7 11 20 21 9 12 10 13 14 15 22 23 24 16 25 17 26 18 27 19 28 18 29 19 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.8129 1.7925 1.3601 1.3456 1.395 1.3968 1.4998 1.4794 1.399 1.502 1.091 1.0956 1.4048 1.4057 1.4124 1.4096 1.3923 1.4038 1.0928 1.0942 1.0944 1.3918 1.0844 1.397 1.0882 1.397 1.0884 1.3921 1.0879 1.389 1.0857 1.3891 1.0861 1.0861 1.0859</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="59">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">6 4 4 4 5 2 2 3 3 3 7 1 1 1 3 3 20 5 5 9 4 4 10 2 2 7 1 1 8 5 5 5 22 22 23 7 7 16 8 8 17 9 9 18 10 10 19 12 12 18 13 13 19 14 14 16 15 15 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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="59">10 9 5 6 6 3 8 8 7 11 11 3 20 21 20 21 21 9 12 12 10 13 13 7 14 14 8 15 15 22 23 24 23 24 24 16 25 25 17 26 26 18 27 27 19 28 28 18 29 29 19 30 30 16 31 31 17 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">98.8076 119.9011 117.7854 122.0102 120.0971 121.9646 115.9817 122.0447 120.7612 119.5411 119.6941 113.0272 102.9954 109.58 113.0884 109.6582 108.2204 117.8275 121.775 120.3974 121.6177 120.9067 117.4703 121.748 120.1239 118.1279 121.8052 117.4841 120.6938 113.4503 112.4294 110.3456 101.8976 109.1298 109.2344 120.3842 123.4561 116.1388 121.5612 120.8259 117.6126 121.6053 119.7859 118.6088 120.4551 120.8999 118.6445 119.5145 120.2671 120.2172 120.0508 119.9048 120.0441 119.9706 119.9286 120.1008 119.7609 120.0989 120.1402</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="85">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 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="85">10 10 10 6 6 9 9 4 4 5 5 6 6 4 4 6 6 4 4 4 5 5 5 2 2 3 3 3 3 11 11 3 3 3 7 7 7 5 5 12 12 5 5 9 9 4 4 13 13 4 4 10 10 2 2 7 7 1 1 8 8 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 28 12 12 29 29 13 13 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="85">1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 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="85">6 6 6 10 10 4 4 9 9 4 4 4 4 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 11 11 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 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="85">3 20 21 8 15 3 8 7 14 2 8 2 8 7 11 7 11 1 20 21 1 20 21 10 13 10 13 9 12 9 12 22 23 24 22 23 24 2 14 2 14 16 25 16 25 1 15 1 15 17 26 17 26 18 27 18 27 19 28 19 28 18 29 18 29 19 30 19 30 16 31 16 31 17 32 17 32 14 31 14 31 15 32 15 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="85">-48.0328 -170.4034 74.593 30.2509 -151.2345 -0.5624 -179.4928 -0.154 179.9896 1.251 -179.8834 177.4858 -3.6486 -1.2508 179.4379 -177.5607 3.128 40.7081 157.2472 -81.8742 -143.1422 -26.6031 94.2756 159.5323 -19.6089 -19.3972 161.4616 0.5887 -179.5323 179.899 -0.222 -148.7466 -33.775 88.4448 31.9346 146.9062 -90.8739 0.1358 179.995 -179.7449 0.1143 -179.988 1.7403 -0.1121 -178.3838 0.3106 -178.157 179.4801 1.0125 178.7392 -1.4498 -0.4365 179.3744 179.8275 -0.1639 -0.034 179.9746 -179.4875 0.7793 -0.9555 179.3113 0.0261 -179.5909 178.4199 -1.1971 -0.2139 179.972 179.9693 0.1552 -0.0505 179.9155 179.941 -0.093 0.2811 -179.6898 -179.9798 0.0494 0.0542 -179.9117 179.6714 -0.2945 0.2978 -179.7313 -179.8883 0.0825</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="85">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">189</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 53087 LenC2= 9362 LenP2D= 30674.</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= 224 RedAO= T EigKep= 4.50D-04 NBF= 224</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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 29 out of a maximum of 189</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="90">0.00077 0.00474 0.01020 0.01465 0.01501 0.01645 0.01747 0.01762 0.01871 0.02039 0.02061 0.02079 0.02091 0.02106 0.02134 0.02152 0.02168 0.02178 0.02182 0.02195 0.02206 0.02215 0.02218 0.02223 0.02686 0.05821 0.06383 0.06981 0.07325 0.10871 0.11863 0.12043 0.15316 0.15695 0.15799 0.15998 0.16001 0.16003 0.16010 0.16018 0.16079 0.16294 0.20109 0.21073 0.21993 0.22058 0.22411 0.22608 0.22751 0.23529 0.24397 0.24754 0.24969 0.25136 0.26138 0.26726 0.30270 0.31670 0.32838 0.33988 0.34155 0.34350 0.34499 0.34867 0.35002 0.35066 0.35100 0.35267 0.35277 0.35301 0.35358 0.35482 0.36895 0.38725 0.39724 0.41242 0.41922 0.42400 0.44005 0.44734 0.45609 0.45692 0.46118 0.46434 0.46939 0.47154 0.50006 0.51754 0.53299 0.55059</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.19253760D-06.</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">0.00170953 0.00000195 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000162 0.00000028 0.00000028</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="179">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 D80 D81 D82 D83 D84 D85</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="179">3.58088 3.46441 2.55296 2.61248 2.74967 2.66064 2.85494 2.82136 2.73781 2.86842 2.07503 2.08738 2.73282 2.70775 2.69508 2.68934 2.70537 2.67302 2.09095 2.07744 2.08920 2.64340 2.06838 2.65868 2.06689 2.63894 2.06781 2.66569 2.06972 2.70229 2.07047 2.67644 2.06953 2.07007 2.07039 1.65774 2.07331 2.08452 2.04345 2.15384 2.14019 2.02048 2.12225 2.06423 2.15421 2.06454 1.95116 1.83811 1.85047 1.98416 1.93682 1.89569 2.06473 2.15366 2.06462 2.14589 2.07764 2.05713 2.13741 2.05414 2.09152 2.11114 2.06173 2.10982 1.93804 1.97585 1.93068 1.87527 1.86866 1.87059 2.11003 2.09252 2.08062 2.11991 2.04586 2.11701 2.10311 2.04926 2.13080 2.09634 2.08672 2.10003 2.10307 2.09276 2.08735 2.09146 2.09436 2.09735 2.09400 2.09938 2.08979 2.09140 2.08946 2.10225 -1.01213 3.10823 1.10069 0.55538 -2.61997 0.02651 -3.09021 0.02724 -3.13095 -0.06383 3.05146 3.02336 -0.14454 0.04505 -3.11836 -3.03851 0.08127 0.90456 2.98288 -1.15738 -2.29380 -0.21548 1.92744 2.71498 -0.34867 -0.40202 2.81752 0.00482 3.12627 -3.11610 0.00535 -2.01347 0.09768 2.19745 1.10631 -3.06573 -0.96596 -0.04306 3.11547 3.11763 -0.00702 -3.11657 0.01903 0.00488 3.14048 0.06792 -3.03899 3.13243 0.02552 3.05344 -0.05828 -0.01417 -3.12589 -3.12111 0.01318 0.00434 3.13863 -3.12378 0.03271 -0.01592 3.14058 0.00003 3.14114 -3.13561 0.00549 -0.00687 3.14025 3.10363 -0.03243 0.00067 3.13867 -3.13327 0.00473 -0.00574 -3.13382 3.12083 -0.00724 -0.00290 -3.14092 3.13918 0.00116 0.01702 -3.13820 -3.13011 -0.00214</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="179">0.00000 0.00001 -0.00007 -0.00011 0.00005 0.00022 0.00015 -0.00012 -0.00016 0.00002 -0.00001 0.00002 0.00015 0.00000 -0.00001 -0.00009 0.00003 -0.00004 0.00005 -0.00006 0.00003 -0.00003 0.00004 0.00002 0.00004 -0.00001 0.00001 0.00008 0.00001 0.00007 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00010 -0.00010 -0.00013 0.00023 0.00016 -0.00027 0.00011 -0.00007 0.00036 -0.00029 0.00002 -0.00004 -0.00003 0.00005 0.00000 -0.00001 0.00009 -0.00010 0.00001 0.00000 -0.00007 0.00007 0.00002 0.00001 -0.00003 -0.00001 0.00004 -0.00003 -0.00005 0.00013 -0.00006 -0.00001 0.00000 -0.00001 0.00000 -0.00007 0.00007 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00005 -0.00004 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="179">-0.00017 -0.00008 -0.00017 -0.00011 0.00003 0.00017 0.00009 -0.00028 0.00005 0.00003 -0.00005 0.00005 0.00000 -0.00007 0.00005 -0.00017 -0.00014 -0.00003 0.00022 0.00006 -0.00017 0.00016 -0.00006 0.00005 0.00002 0.00011 -0.00001 0.00004 0.00002 -0.00009 0.00002 0.00002 0.00001 0.00001 0.00000 0.00025 -0.00016 -0.00028 -0.00002 0.00032 0.00035 -0.00048 0.00015 -0.00008 0.00033 -0.00027 0.00015 0.00011 -0.00023 0.00018 -0.00011 -0.00012 0.00011 -0.00030 0.00017 -0.00012 -0.00012 0.00017 -0.00001 0.00005 -0.00004 0.00016 -0.00001 -0.00014 -0.00014 0.00043 -0.00016 -0.00032 -0.00001 0.00018 -0.00015 0.00034 -0.00019 -0.00005 0.00040 -0.00034 -0.00005 0.00045 -0.00040 0.00004 0.00003 -0.00007 -0.00001 -0.00005 0.00006 -0.00004 -0.00002 0.00006 0.00008 -0.00020 0.00012 0.00002 0.00002 -0.00005 0.00069 0.00031 0.00050 -0.00107 -0.00078 0.00018 -0.00052 0.00056 0.00043 -0.00115 -0.00043 -0.00073 0.00000 0.00134 0.00059 0.00090 0.00015 -0.00022 0.00015 0.00004 0.00020 0.00057 0.00046 0.00028 0.00131 -0.00041 0.00062 -0.00067 -0.00144 0.00003 -0.00073 0.00382 0.00360 0.00402 0.00307 0.00285 0.00327 -0.00031 -0.00018 0.00043 0.00055 0.00022 0.00010 -0.00054 -0.00067 0.00108 0.00078 0.00005 -0.00025 -0.00059 -0.00076 0.00039 0.00022 -0.00005 -0.00004 -0.00017 -0.00016 -0.00039 -0.00038 -0.00009 -0.00008 0.00015 0.00012 0.00028 0.00024 -0.00020 -0.00030 -0.00001 -0.00011 -0.00023 0.00012 -0.00024 0.00011 0.00030 0.00012 0.00029 0.00011 0.00024 -0.00011 0.00027 -0.00007 -0.00016 0.00003 -0.00006 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="179">-0.00002 0.00008 0.00011 -0.00005 0.00017 -0.00008 0.00036 0.00017 -0.00017 -0.00002 0.00017 0.00006 0.00074 0.00014 0.00002 -0.00003 0.00032 -0.00004 -0.00004 -0.00021 0.00031 -0.00028 0.00021 0.00002 0.00009 -0.00015 0.00004 0.00019 0.00004 0.00023 0.00004 0.00001 0.00003 0.00006 0.00005 -0.00018 -0.00022 0.00032 -0.00064 0.00029 -0.00003 -0.00011 0.00014 -0.00019 0.00061 -0.00043 -0.00008 -0.00015 0.00014 0.00017 -0.00019 0.00012 -0.00003 0.00035 -0.00032 0.00004 -0.00006 0.00001 0.00012 -0.00002 -0.00010 -0.00008 0.00008 0.00001 -0.00042 0.00024 -0.00019 0.00093 -0.00038 -0.00017 0.00034 -0.00109 0.00075 0.00004 -0.00074 0.00069 0.00009 -0.00061 0.00052 -0.00002 -0.00023 0.00025 -0.00005 -0.00003 0.00008 -0.00004 -0.00011 0.00014 0.00003 0.00000 -0.00004 0.00000 -0.00015 0.00015 -0.00081 -0.00087 -0.00099 0.00001 0.00033 0.00063 0.00041 0.00001 0.00003 -0.00042 -0.00019 -0.00117 -0.00094 -0.00046 -0.00100 0.00038 -0.00017 0.00116 0.00103 0.00117 0.00038 0.00024 0.00038 0.00055 0.00064 0.00033 0.00043 0.00105 0.00097 0.00155 0.00147 -0.00034 0.00073 0.00054 -0.00088 0.00019 -0.00001 -0.00086 -0.00088 -0.00079 -0.00081 0.00052 0.00107 0.00044 0.00100 0.00013 -0.00019 0.00004 -0.00029 -0.00010 0.00005 -0.00001 0.00014 0.00058 0.00026 0.00060 0.00028 0.00006 0.00062 0.00037 0.00093 0.00015 0.00011 -0.00040 -0.00044 0.00023 -0.00004 0.00005 -0.00023 0.00000 -0.00011 0.00034 0.00023 -0.00014 -0.00033 -0.00071 -0.00090 -0.00038 -0.00028 -0.00034 -0.00023 -0.00015 0.00003 0.00012 0.00030</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="179">-0.00018 -0.00001 -0.00006 -0.00016 0.00020 0.00009 0.00044 -0.00012 -0.00012 0.00001 0.00013 0.00011 0.00075 0.00007 0.00008 -0.00019 0.00018 -0.00007 0.00018 -0.00015 0.00014 -0.00013 0.00015 0.00007 0.00011 -0.00005 0.00003 0.00022 0.00006 0.00014 0.00006 0.00003 0.00004 0.00007 0.00005 0.00007 -0.00038 0.00004 -0.00067 0.00061 0.00032 -0.00059 0.00029 -0.00027 0.00094 -0.00069 0.00007 -0.00004 -0.00009 0.00035 -0.00029 0.00000 0.00008 0.00005 -0.00015 -0.00009 -0.00017 0.00018 0.00011 0.00003 -0.00014 0.00009 0.00006 -0.00013 -0.00056 0.00067 -0.00035 0.00061 -0.00039 0.00001 0.00019 -0.00075 0.00056 -0.00001 -0.00034 0.00035 0.00003 -0.00016 0.00012 0.00001 -0.00021 0.00018 -0.00005 -0.00008 0.00014 -0.00007 -0.00013 0.00020 0.00012 -0.00019 0.00008 0.00003 -0.00013 0.00010 -0.00012 -0.00055 -0.00049 -0.00106 -0.00045 0.00080 -0.00011 0.00057 0.00046 -0.00157 -0.00061 -0.00190 -0.00094 0.00088 -0.00041 0.00128 -0.00002 0.00094 0.00118 0.00120 0.00058 0.00081 0.00084 0.00083 0.00195 -0.00008 0.00104 0.00037 -0.00047 0.00158 0.00074 0.00348 0.00433 0.00456 0.00219 0.00304 0.00326 -0.00117 -0.00106 -0.00037 -0.00026 0.00074 0.00117 -0.00010 0.00033 0.00121 0.00059 0.00009 -0.00054 -0.00069 -0.00071 0.00038 0.00036 0.00053 0.00022 0.00043 0.00012 -0.00033 0.00024 0.00028 0.00085 0.00030 0.00023 -0.00012 -0.00020 0.00003 -0.00034 0.00004 -0.00033 -0.00023 0.00002 0.00010 0.00034 0.00016 -0.00021 -0.00042 -0.00079 -0.00014 -0.00038 -0.00006 -0.00030 -0.00031 0.00006 0.00007 0.00043</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="179">3.58070 3.46440 2.55290 2.61233 2.74987 2.66073 2.85538 2.82125 2.73769 2.86843 2.07516 2.08749 2.73357 2.70782 2.69515 2.68914 2.70555 2.67295 2.09113 2.07730 2.08934 2.64328 2.06853 2.65875 2.06700 2.63889 2.06785 2.66592 2.06978 2.70243 2.07054 2.67647 2.06957 2.07014 2.07044 1.65781 2.07293 2.08456 2.04278 2.15445 2.14051 2.01988 2.12253 2.06397 2.15515 2.06385 1.95123 1.83807 1.85038 1.98450 1.93653 1.89568 2.06482 2.15371 2.06447 2.14581 2.07747 2.05732 2.13752 2.05416 2.09138 2.11123 2.06179 2.10968 1.93748 1.97652 1.93033 1.87588 1.86827 1.87060 2.11022 2.09177 2.08117 2.11991 2.04552 2.11736 2.10314 2.04910 2.13092 2.09635 2.08652 2.10021 2.10301 2.09268 2.08749 2.09139 2.09423 2.09755 2.09412 2.09919 2.08987 2.09142 2.08934 2.10235 -1.01225 3.10768 1.10019 0.55432 -2.62042 0.02731 -3.09032 0.02781 -3.13049 -0.06540 3.05085 3.02146 -0.14548 0.04594 -3.11877 -3.03723 0.08125 0.90550 2.98406 -1.15618 -2.29323 -0.21466 1.92828 2.71581 -0.34672 -0.40209 2.81857 0.00519 3.12580 -3.11452 0.00609 -2.00998 0.10201 2.20201 1.10850 -3.06269 -0.96270 -0.04423 3.11442 3.11726 -0.00728 -3.11583 0.02020 0.00478 3.14081 0.06914 -3.03840 3.13252 0.02499 3.05275 -0.05899 -0.01379 -3.12553 -3.12059 0.01340 0.00476 3.13874 -3.12412 0.03295 -0.01564 3.14143 0.00034 3.14136 -3.13573 0.00530 -0.00684 3.13991 3.10367 -0.03276 0.00044 3.13869 -3.13317 0.00507 -0.00559 -3.13403 3.12041 -0.00803 -0.00304 -3.14131 3.13912 0.00085 0.01671 -3.13813 -3.13005 -0.00171</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">0.000362 0.000063 0.008046 0.001710</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">-1.265201e-06</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="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 3 3 3 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">6 10 4 9 4 5 6 8 7 11 20 21 9 12 10 13 14 15 22 23 24 16 25 17 26 18 27 19 28 18 29 19 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.8949 1.8333 1.351 1.3825 1.4551 1.4079 1.5108 1.493 1.4488 1.5179 1.0981 1.1046 1.4461 1.4329 1.4262 1.4231 1.4316 1.4145 1.1065 1.0993 1.1056 1.3988 1.0945 1.4069 1.0938 1.3965 1.0942 1.4106 1.0952 1.43 1.0956 1.4163 1.0951 1.0954 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-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 =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">6 4 4 4 5 2 2 3 3 3 7 1 1 1 3 3 20 5 5 9 4 4 10 2 2 7 1 1 8 5 5 5 22 22 23 7 7 16 8 8 17 9 9 18 10 10 19 12 12 18 13 13 19 14 14 16 15 15 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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="59">10 9 5 6 6 3 8 8 7 11 11 3 20 21 20 21 21 9 12 12 10 13 13 7 14 14 8 15 15 22 23 24 23 24 24 16 25 25 17 26 26 18 27 27 19 28 28 18 29 29 19 30 30 16 31 31 17 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="59">94.9815 118.7922 119.4343 117.0809 123.406 122.6238 115.7647 121.5957 118.2718 123.4273 118.2895 111.7931 105.3162 106.0242 113.6838 110.9717 108.6149 118.3006 123.3957 118.294 122.9505 119.0399 117.8651 122.4647 117.6934 119.835 120.9595 118.1282 120.8836 111.0414 113.2079 110.6199 107.4453 107.0663 107.1767 120.8961 119.8925 119.2105 121.4622 117.2192 121.296 120.4993 117.4137 122.0856 120.1112 119.5604 120.3229 120.4969 119.9065 119.5966 119.8318 119.9982 120.1692 119.9775 120.2858 119.7364 119.8282 119.7173 120.4499</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="84">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 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">10 10 10 6 6 9 9 4 4 5 5 6 6 4 4 6 6 4 4 4 5 5 5 2 2 3 3 3 3 11 11 3 3 3 7 7 7 5 5 12 12 5 5 9 9 4 4 13 13 4 4 10 10 2 2 7 7 1 1 8 8 7 7 25 25 8 8 26 26 9 9 27 27 10 10 28 28 12 12 29 29 13 13 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">6 6 6 10 10 4 4 9 9 4 4 4 4 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 11 11 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 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="84">3 20 21 8 15 3 8 7 14 2 8 2 8 7 11 7 11 1 20 21 1 20 21 10 13 10 13 9 12 9 12 22 23 24 22 23 24 2 14 2 14 16 25 16 25 1 15 1 15 17 26 17 26 18 27 18 27 19 28 19 28 18 29 18 29 19 30 19 30 16 31 16 31 17 32 17 32 14 31 14 31 15 32 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">-57.991 178.0886 63.0646 31.8207 -150.1132 1.5189 -177.0558 1.561 -179.39 -3.6571 174.8358 173.2255 -8.2815 2.5812 -178.6686 -174.0937 4.6565 51.8273 170.9065 -66.3132 -131.4252 -12.3459 110.4344 155.5568 -19.9772 -23.0339 161.4321 0.276 179.1222 -178.5394 0.3068 -115.3631 5.5967 125.9046 63.3868 -175.6533 -55.3455 -2.4672 178.5035 178.6269 -0.4025 -178.5665 1.0903 0.2798 179.9365 3.8916 -174.121 179.4751 1.4624 174.9494 -3.339 -0.8119 -179.1003 -178.8267 0.7549 0.2484 179.83 -178.9796 1.8743 -0.912 179.9419 0.0019 179.9739 -179.6572 0.3148 -0.3936 179.9231 177.8251 -1.8581 0.0384 179.8326 -179.5232 0.271 -0.3291 -179.5544 178.8104 -0.4149 -0.1663 -179.9616 179.8616 0.0663 0.9751 -179.8053 -179.3422</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-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 =    0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.3716"
                                 y3="-2.2583"
                                 z3="0.6512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.4456"
                                 y3="1.1423"
                                 z3="0.0531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.0661"
                                 y3="-1.2274"
                                 z3="-0.1598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.4004"
                                 y3="0.0838"
                                 z3="-0.0646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.4483"
                                 y3="-1.4285"
                                 z3="-0.1577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.8628"
                                 y3="-2.3902"
                                 z3="-0.3451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.3284"
                                 y3="-0.3478"
                                 z3="-0.0368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.8445"
                                 y3="0.4048"
                                 z3="-0.0608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.7757"
                                 y3="0.9394"
                                 z3="0.0689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.8188"
                                 y3="-0.5695"
                                 z3="0.2498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.9939"
                                 y3="-2.8233"
                                 z3="-0.2712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.7226"
                                 y3="-0.5266"
                                 z3="-0.0225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.2974"
                                 y3="1.7076"
                                 z3="-0.3518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.6459"
                                 y3="2.0195"
                                 z3="0.1894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.1815"
                                 y3="-0.2343"
                                 z3="0.2852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.5717"
                                 y3="0.5695"
                                 z3="0.0989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.6560"
                                 y3="2.0321"
                                 z3="-0.3267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.0318"
                                 y3="1.8448"
                                 z3="0.2056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.5970"
                                 y3="1.0622"
                                 z3="-0.0053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.4334"
                                 y3="-3.3375"
                                 z3="-0.0158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.1289"
                                 y3="-2.4843"
                                 z3="-1.4037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.9576"
                                 y3="-2.8729"
                                 z3="-0.7840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.3703"
                                 y3="-3.4656"
                                 z3="-0.9003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.0917"
                                 y3="-3.2755"
                                 z3="0.7206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.2013"
                                 y3="-1.4982"
                                 z3="-0.0753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.5947"
                                 y3="2.4980"
                                 z3="-0.6081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.2468"
                                 y3="3.0286"
                                 z3="0.2735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.9338"
                                 y3="-0.9794"
                                 z3="0.5349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.6481"
                                 y3="0.4286"
                                 z3="0.1164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.9752"
                                 y3="3.0446"
                                 z3="-0.5559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.6855"
                                 y3="2.7067"
                                 z3="0.3022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.6530"
                                 y3="1.3139"
                                 z3="0.0189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 13 N 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">250.25359999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H13NS/c1-11-12-6-2-4-8-15(12)18-17-13-7-3-5-9-16(13)19-10-14(11)17/h2-9H,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,16,17,18,19,12,13,14,15,6,5,7,8,3,9,10,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:32SN2C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s1s3;s5;s4;s2s7;s1s8;s5;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s6;s6;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 4.456279 0.000000 2.768187 2.409320 0.000000 3.143793 1.360144 1.394966 0.000000 3.991807 2.767464 1.396754 2.390274 0.000000 1.812868 3.788011 1.499765 2.532424 2.510213 0.000000 5.119898 2.402793 2.430396 2.762861 1.398966 3.801342 0.000000 2.806578 2.408617 2.514810 1.479351 3.770001 2.976002 4.240292 0.000000 5.269199 1.345579 2.769487 2.342068 2.401143 4.268409 1.404825 3.661757 0.000000 1.792528 3.691241 2.987181 2.524739 4.371736 2.737662 5.159938 1.412442 4.839311 0.000000 4.497515 4.269471 2.505139 3.771815 1.502008 2.890289 2.508971 5.019782 3.784335 5.339769 0.000000 6.371180 3.678270 3.725582 4.168152 2.450335 4.960138 1.405691 5.644606 2.438838 6.547206 2.885323 0.000000 4.091440 2.829763 3.773224 2.513527 4.889076 4.341669 5.071678 1.409641 4.166205 2.412253 6.241058 6.429657 0.000000 6.609700 2.372631 4.161691 3.618203 3.666528 5.660576 2.399184 4.778446 1.392259 6.047273 4.908153 2.772510 4.982609 0.000000 2.739757 4.833110 4.384789 3.810547 5.772081 4.007362 6.518847 2.447393 6.075573 1.403768 6.719231 7.915486 2.779672 7.190423 0.000000 7.517373 4.165921 4.857593 4.998441 3.716648 6.204091 2.427395 6.420300 2.820522 7.479277 4.277046 1.391813 6.977316 2.412342 8.792003 0.000000 4.584049 4.214156 4.950376 3.803091 6.169132 5.230587 6.446783 2.449559 5.554625 2.793131 7.449789 7.815576 1.397041 6.323010 2.405648 8.367519 0.000000 7.618236 3.657539 5.029782 4.776874 4.185804 6.495814 2.787082 6.056028 2.434835 7.263712 5.115812 2.402326 6.355178 1.396961 8.472738 1.388981 7.708482 0.000000 4.050817 5.043574 5.197176 4.309552 6.540066 5.096938 7.067550 2.830461 6.374315 2.426833 7.655572 8.469966 2.413455 7.308484 1.392100 9.182520 1.389059 8.666783 0.000000 2.316502 4.565742 2.173191 3.421807 2.684253 1.090963 4.070170 3.999755 4.814475 3.663673 2.494277 5.017324 5.388917 6.182366 4.875316 6.350498 6.270121 6.844214 6.057478 0.000000 2.412052 4.213495 2.134270 2.986476 3.051096 1.095581 4.287887 3.265327 4.725143 3.042414 3.339065 5.410855 4.477043 6.088620 4.151295 6.639303 5.286212 6.925589 5.153727 1.771422 0.000000 5.553189 4.809648 3.384977 4.531642 2.180947 3.875705 2.707458 5.858882 4.081416 6.304061 1.092768 2.582679 6.984469 4.998024 7.685841 3.903197 8.246687 4.938614 8.553559 3.507829 4.151448 0.000000 4.226883 4.795496 2.694219 4.053642 2.169635 2.539974 3.374058 5.100950 4.528545 5.220985 1.094163 3.865433 6.365130 5.735933 6.532166 5.246846 7.471105 6.042098 7.543916 2.012979 2.731732 1.698335 0.000000 4.578270 4.761529 3.012121 4.255819 2.144011 3.263211 3.033333 5.445077 4.276675 5.626464 1.094403 3.281537 6.726479 5.350359 6.985092 4.617460 7.893257 5.499699 8.005078 2.631019 3.938390 1.782047 1.784341 0.000000 6.656468 4.592821 4.144919 4.866054 2.755115 5.149132 2.198330 6.338242 3.441834 7.088722 2.582031 1.084411 7.251669 3.855327 8.485207 2.107825 8.617621 3.359060 9.163549 4.986683 5.581046 1.984652 3.544834 2.871004 0.000000 4.981144 2.537308 4.103393 2.747746 4.987997 4.949681 4.880131 2.177940 3.774541 3.412326 6.427113 6.145308 1.088214 4.341389 3.867167 6.499496 2.131949 5.722437 3.382114 5.979339 5.066879 7.042794 6.666418 6.977700 7.060248 0.000000 7.030191 2.617446 4.801743 3.974145 4.548547 6.278190 3.391610 4.871839 2.151407 6.213468 5.882635 3.860706 4.773447 1.088410 7.209001 3.388631 6.016336 2.142946 7.126153 6.913349 6.678354 6.037487 6.657379 6.321838 4.943041 3.976918 0.000000 2.866004 5.802731 5.054019 4.694839 6.435261 4.397476 7.311998 3.437243 6.994022 2.173137 7.214069 8.686137 3.867404 8.158715 1.087878 9.640732 3.382937 9.405665 2.138546 5.110529 4.527710 8.221863 6.926952 7.393525 9.170144 4.954629 8.227601 0.000000 8.474729 5.251607 5.829009 6.061023 4.600247 7.109883 3.412723 7.494733 3.906233 8.526570 4.906961 2.153892 8.061391 3.398455 9.853373 1.085724 9.451657 2.150815 10.265395 7.154413 7.531495 4.353092 5.873504 5.170435 2.417134 7.567395 4.284101 10.683362 0.000000 5.670042 4.851093 5.893979 4.667645 7.041416 6.266460 7.177271 3.428345 6.155899 3.879192 8.375169 8.502594 2.155050 6.741311 3.391341 8.922129 1.086084 8.132125 2.149350 7.318965 6.276060 9.117705 8.430640 8.853270 9.366064 2.443006 6.277057 4.278006 9.995166 0.000000 8.635722 4.526163 6.085182 5.734154 5.271703 7.561813 3.873088 6.933355 3.412435 8.188452 6.176925 3.389223 7.084265 2.155211 9.342026 2.149862 8.392331 1.086060 9.432059 7.926955 7.978961 5.941162 7.108716 6.533726 4.249487 6.349261 2.460021 10.304000 2.480093 8.709663 0.000000 4.891626 6.101110 6.260850 5.395361 7.614487 6.066207 8.152735 3.916310 7.438302 3.410748 8.699176 9.554634 3.398892 8.330587 2.152476 10.252074 2.150177 9.701137 1.085852 6.991491 6.075985 9.608141 8.544899 9.029693 10.248122 4.273760 8.087760 2.458196 11.336142 2.478050 10.435743 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7209930 0.2426881 0.1850054</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="64">-9.93355 -9.92894 -9.92328 -9.91589 -9.91464 -9.90808 -9.90782 -9.90752 -9.90418 -9.90335 -9.90107 -9.90078 -9.89889 -9.89727 -7.69148 -5.71451 -5.70948 -5.70030 -0.88118 -0.80530 -0.78662 -0.77464 -0.74212 -0.71144 -0.69187 -0.67270 -0.66880 -0.65614 -0.60599 -0.59131 -0.56793 -0.54860 -0.53056 -0.51865 -0.48844 -0.47129 -0.46073 -0.44061 -0.42738 -0.41976 -0.40391 -0.40077 -0.39692 -0.39145 -0.38688 -0.37709 -0.37301 -0.36262 -0.35585 -0.34322 -0.33547 -0.32623 -0.31809 -0.31249 -0.30790 -0.30155 -0.28685 -0.26732 -0.25640 -0.24626 -0.21752 -0.20339 -0.19892 -0.18525</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.09115 -0.06066 -0.03393 -0.02003 -0.00708 0.01903 0.04355 0.05370 0.07867 0.09925 0.10911 0.11510 0.11910 0.12067 0.13244 0.13802 0.13868 0.14199 0.14542 0.15259 0.15722 0.16836 0.17499 0.18124 0.19463 0.21148 0.21377 0.21868 0.22362 0.23257 0.23348 0.24598 0.25261 0.25866 0.26057 0.27092 0.27333 0.27985 0.28401 0.29349 0.29703 0.30535 0.31210 0.32375 0.32637 0.34012 0.34031 0.34850 0.34920 0.35478 0.35680 0.36003 0.36815 0.37599 0.37939 0.38579 0.39387 0.39724 0.39947 0.40552 0.41051 0.41402 0.42052 0.42405 0.43277 0.43520 0.44679 0.45190 0.46558 0.47062 0.47497 0.48872 0.50006 0.51567 0.52660 0.53295 0.54917 0.56217 0.57240 0.58414 0.59069 0.60194 0.60616 0.62708 0.63721 0.64506 0.65667 0.66270 0.68246 0.69352 0.70312 0.71077 0.72647 0.73908 0.75831 0.76939 0.82282 0.83525 0.85711 0.87385 0.90287 0.92112 0.92802 0.94698 0.95464 0.96506 0.97925 0.98597 0.99153 1.00881 1.01307 1.03114 1.07164 1.08580 1.11932 1.13567 1.15054 1.15207 1.15991 1.17133 1.18780 1.22381 1.23165 1.24675 1.27317 1.29076 1.30952 1.32327 1.35915 1.48014 1.48506 1.52369 5.13833 5.16181 5.27537 7.51751 22.27264 22.43405 22.49151 22.55206 22.58099 22.58383 22.59657 22.62271 22.62849 22.65393 22.69256 22.70142 22.70330 22.74629 22.79997 22.81045 22.85800 31.58906 191.78950</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="224">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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               </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"
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                                 y3="-2.304714"
                                 z3="0.661146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.4163"
                                 y3="1.137054"
                                 z3="-0.018747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.087091"
                                 y3="-1.291461"
                                 z3="-0.254988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.406447"
                                 y3="0.072796"
                                 z3="-0.143482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.469882"
                                 y3="-1.53726"
                                 z3="-0.156046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.930561"
                                 y3="-2.369335"
                                 z3="-0.54652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.359039"
                                 y3="-0.403839"
                                 z3="-0.00197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.868038"
                                 y3="0.377002"
                                 z3="-0.127257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.780692"
                                 y3="0.921077"
                                 z3="0.036073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.855031"
                                 y3="-0.578447"
                                 z3="0.256056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.079827"
                                 y3="-2.925264"
                                 z3="-0.229822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.783696"
                                 y3="-0.525939"
                                 z3="0.090717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.301255"
                                 y3="1.701421"
                                 z3="-0.416314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.631362"
                                 y3="2.066404"
                                 z3="0.154938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.215393"
                                 y3="-0.209404"
                                 z3="0.374541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.595524"
                                 y3="0.607052"
                                 z3="0.2090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.655067"
                                 y3="2.070146"
                                 z3="-0.313196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.016936"
                                 y3="1.914399"
                                 z3="0.239787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.61677"
                                 y3="1.113528"
                                 z3="0.094172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.529962"
                                 y3="-3.388313"
                                 z3="-0.463199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.363494"
                                 y3="-2.24202"
                                 z3="-1.554728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.724042"
                                 y3="-3.029129"
                                 z3="-1.123414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.328695"
                                 y3="-3.72696"
                                 z3="-0.270056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.716361"
                                 y3="-3.118261"
                                 z3="0.653262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.249234"
                                 y3="-1.516168"
                                 z3="0.063562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.53375"
                                 y3="2.42932"
                                 z3="-0.694509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.151691"
                                 y3="3.04951"
                                 z3="0.182843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.955151"
                                 y3="-0.960555"
                                 z3="0.671358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.683211"
                                 y3="0.494901"
                                 z3="0.278298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.96216"
                                 y3="3.096005"
                                 z3="-0.54266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.66438"
                                 y3="2.793048"
                                 z3="0.333404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.673225"
                                 y3="1.390507"
                                 z3="0.180952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 13 N 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">250.25359999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H13NS/c1-11-12-6-2-4-8-15(12)18-17-13-7-3-5-9-16(13)19-10-14(11)17/h2-9H,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,16,17,18,19,12,13,14,15,6,5,7,8,3,9,10,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:32SN2C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s1s3;s5;s4;s2s7;s1s8;s5;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s6;s6;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 4.492189 0.000000 2.828216 2.462087 0.000000 3.198740 1.350968 1.455064 0.000000 4.018775 2.877645 1.407947 2.472458 0.000000 1.894923 3.793065 1.510768 2.530048 2.570398 0.000000 5.157554 2.479690 2.452272 2.809825 1.448787 3.870553 0.000000 2.843407 2.409908 2.573445 1.493002 3.847979 2.932067 4.300418 0.000000 5.309030 1.382467 2.801486 2.352742 2.485344 4.303153 1.446145 3.692685 0.000000 1.833288 3.704061 3.070120 2.565018 4.449047 2.748634 5.223370 1.426172 4.877181 0.000000 4.599191 4.394803 2.577002 3.895815 1.517903 3.077628 2.547049 5.147924 3.867108 5.486023 0.000000 6.449502 3.757244 3.790834 4.239178 2.537203 5.101804 1.432881 5.727558 2.471613 6.640994 2.960181 0.000000 4.149435 2.803868 3.832437 2.513395 4.977777 4.297303 5.130511 1.423136 4.180416 2.440605 6.374549 6.499603 0.000000 6.676121 2.408393 4.232802 3.645793 3.798966 5.731939 2.490156 4.814386 1.431622 6.091467 5.036762 2.837647 4.978981 0.000000 2.794075 4.839443 4.480907 3.854356 5.862344 4.037793 6.588074 2.470981 6.111103 1.414502 6.882656 8.010380 2.817913 7.218420 0.000000 7.580993 4.218849 4.913818 5.042756 3.808014 6.321971 2.463387 6.476391 2.837569 7.544428 4.358732 1.398830 7.011007 2.447563 8.850213 0.000000 4.657334 4.187290 5.030660 3.817296 6.269225 5.214055 6.510525 2.468761 5.566850 2.824740 7.605924 7.889107 1.406911 6.303837 2.446078 8.395570 0.000000 7.682390 3.692653 5.095687 4.806736 4.307914 6.591388 2.860297 6.093541 2.455398 7.310163 5.234048 2.455987 6.355735 1.396467 8.502938 1.429989 7.693483 0.000000 4.119125 5.034392 5.294544 4.343550 6.643540 5.111649 7.139577 2.854300 6.400619 2.448002 7.826955 8.558955 2.442913 7.310751 1.410624 9.226921 1.416312 8.671994 0.000000 2.428108 4.644555 2.195653 3.478039 2.742283 1.098061 4.179251 4.010101 4.915205 3.717340 2.660804 5.206501 5.389348 6.334824 4.938591 6.533406 6.291547 7.020486 6.105673 0.000000 2.442629 4.116436 2.167276 2.875053 3.237440 1.104592 4.432518 3.025148 4.735160 2.875951 3.752154 5.669743 4.210239 6.119179 3.998367 6.836508 5.038600 7.031723 4.956045 1.788910 0.000000 5.464095 4.889073 3.275234 4.514661 2.175865 3.758226 2.878022 5.803556 4.223559 6.247786 1.106484 2.977069 6.937701 5.254258 7.638748 4.301114 8.206832 5.288512 8.516551 3.339676 4.184916 0.000000 4.088260 4.955224 2.733763 4.179100 2.197206 2.650248 3.489500 5.204037 4.679985 5.262460 1.099334 4.050150 6.531864 5.953202 6.597394 5.448424 7.645010 6.269889 7.675385 1.899103 3.332163 1.778253 0.000000 5.170138 4.883603 3.327938 4.535369 2.169851 3.911574 2.815155 5.817456 4.191975 6.135865 1.105558 2.859335 7.039162 5.209251 7.522523 4.196020 8.273373 5.214415 8.485012 3.443548 4.721041 1.778927 1.774442 0.000000 6.711921 4.662375 4.180359 4.923722 2.788095 5.284920 2.194176 6.406366 3.469095 7.168470 2.603450 1.094539 7.313827 3.932007 8.570546 2.156184 8.688013 3.442935 9.247825 5.159760 5.886293 2.454420 3.678105 2.294374 0.000000 4.998095 2.435016 4.082220 2.669766 5.004549 4.838681 4.864176 2.155350 3.714037 3.419945 6.476530 6.133953 1.093751 4.266314 3.911131 6.457941 2.185038 5.652272 3.443594 5.908126 4.752934 6.935951 6.802465 7.117274 7.041623 0.000000 7.036879 2.590311 4.826831 3.938449 4.649534 6.276634 3.464501 4.837012 2.165504 6.183422 5.989439 3.931383 4.690955 1.094240 7.155210 3.455229 5.909623 2.184230 7.040451 7.003870 6.586044 6.243696 6.841271 6.211405 5.025866 3.838862 0.000000 2.896573 5.807641 5.137297 4.735239 6.503709 4.434547 7.366184 3.457905 7.022514 2.174623 7.359560 8.768893 3.913095 8.184397 1.095249 9.689508 3.441616 9.431329 2.179328 5.173347 4.415610 8.152926 6.930077 7.969197 9.241148 5.006279 8.174746 0.000000 8.552827 5.314221 5.898477 6.118823 4.697922 7.254389 3.454910 7.563051 3.933187 8.605472 4.994004 2.164591 8.104929 3.434912 9.924095 1.095647 9.488662 2.189276 10.320185 7.364284 7.778610 4.810432 6.089877 4.690174 2.479273 7.534777 4.359676 10.744654 0.000000 5.752444 4.825235 5.977379 4.684254 7.150084 6.249844 7.245607 3.457005 6.168111 3.919858 8.535758 8.574261 2.172426 6.709788 3.439639 8.943928 1.095147 8.103974 2.182724 7.337076 6.022613 9.086245 8.638305 9.200542 9.437513 2.522836 6.156922 4.349202 10.023617 0.000000 8.709184 4.573020 6.162872 5.774121 5.403327 7.663409 3.955649 6.980113 3.450846 8.241026 6.300494 3.442409 7.090402 2.166339 9.373729 2.190616 8.375792 1.095432 9.434923 8.113260 8.077884 6.307533 7.348568 6.232228 4.337568 6.293308 2.530227 10.331463 2.514465 8.676202 0.000000 4.966789 6.098068 6.369006 5.438802 7.727183 6.095776 8.232278 3.949889 7.470088 3.438697 8.882816 9.649573 3.438543 8.332087 2.173123 10.298631 2.186104 9.704491 1.095602 7.050192 5.897594 9.578551 8.684397 9.536100 10.340103 4.356698 7.998850 2.506715 11.392112 2.521920 10.433429 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6873238 0.2388204 0.1813102</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= 217 217 217 217 217 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10440 NPrTT= 53087 LenC2= 9330 LenP2D= 30431.</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= 224 RedAO= T EigKep= 4.76D-04 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 217 217 217 217 217 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.08553750778</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.16858591180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083048404015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.33695479919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.168368887397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.34372820646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006773407267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.37889103605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035162829585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.38012279385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001231757808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.38026462361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141829756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.38030915592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044532308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.38031456075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005404835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.38045001834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000135457587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.38045030153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000283193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.38045021884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000082694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.38045043216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000213320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.38045045377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021614</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.38045045523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.38045045528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.38045045531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1107.38045046</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.103929045971e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.451708954230e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.811483917428e+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=323399630.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171830 IEndB=      171830 NGot=   402653184 MDV=    84948755</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    84948755 LenY=    84898138</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=  25200 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">-7.54617876e-01 -6.33501996e-01 -4.45057259e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">16 7 6 6 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 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019888842 -0.011482542 0.018905506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033087091 0.010021568 -0.000848943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015640416 -0.024361191 -0.001352397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007825061 0.037190114 0.004936423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009601927 -0.030069420 -0.003705845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008258217 -0.001446565 -0.008050066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012610033 -0.016764584 -0.001265466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003732226 0.000513921 -0.002797380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001465687 0.002022174 -0.000683701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005737261 0.001851191 -0.001822272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001415625 -0.006538940 -0.010782507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024172003 0.003091624 0.002594240</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002629923 0.009988301 -0.003400891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020353410 0.033223007 0.003490137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005056635 -0.007905231 0.003185102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009540924 -0.021367264 -0.001518741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005696988 0.011949632 -0.003320524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013634982 0.024263298 0.001598540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013292932 -0.000401028 0.002983246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005151255 -0.003405583 -0.000299966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003117835 -0.001646525 -0.006810880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008311568 0.003345460 0.002475971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007036411 -0.004058644 0.001296024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001933584 -0.005663965 0.005492473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002613882 -0.007495252 -0.001112685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007986870 -0.001871503 0.000756343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005423568 0.002448095 0.000173118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001225104 -0.006062404 0.000804962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006479120 -0.001547532 0.000005806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001091787 0.005928094 -0.001775418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002951270 0.005718416 0.000567010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006764429 0.000533277 0.000282779</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037190114</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010678664</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40060146980</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40073286815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000131398352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40073203931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000828850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40073328305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001243747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40084845925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115176194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40084869833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000239080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40084855919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000139139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40084888746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000328274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40084891194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40084891200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40084891215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40084891212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000023</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">-1107.40084891</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.102644884204e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.408926311044e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.790882391993e+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=323399630.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171830 IEndB=      171830 NGot=   402653184 MDV=    84948755</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    84948755 LenY=    84898138</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=  25200 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="224">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224</array>
                     <array dataType="xsd:string" dictRef="x:label" size="224">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="224">-88.090353 -13.994809 -9.951632 -9.942490 -9.940940 -9.939768 -9.938731 -9.931397 -9.924715 -9.920446 -9.915207 -9.914361 -9.913985 -9.910925 -9.910035 -9.908153 -9.907857 -9.904504 -9.903138 -7.691660 -5.714621 -5.710451 -5.700649 -0.870867 -0.794128 -0.777184 -0.764066 -0.730773 -0.702979 -0.686037 -0.669184 -0.663294 -0.649274 -0.601036 -0.585907 -0.561242 -0.544292 -0.525106 -0.520740 -0.482035 -0.468489 -0.454301 -0.434019 -0.421675 -0.415117 -0.399433 -0.395511 -0.392074 -0.387806 -0.382198 -0.376008 -0.365096 -0.359993 -0.356891 -0.346210 -0.335045 -0.328330 -0.319312 -0.313309 -0.306749 -0.299611 -0.288115 -0.263275 -0.251888 -0.242706 -0.215270 -0.208795 -0.203029 -0.187706 -0.091356 -0.068834 -0.037640 -0.027319 -0.015428 0.001697 0.029806 0.044332 0.073559 0.097949 0.102088 0.107711 0.118338 0.123435 0.126741 0.131639 0.135475 0.137760 0.140058 0.146964 0.150097 0.154139 0.164902 0.173519 0.192926 0.196418 0.205052 0.210335 0.221407 0.225371 0.228937 0.235567 0.247393 0.256522 0.259163 0.263560 0.267207 0.270614 0.281809 0.292822 0.294803 0.301756 0.308758 0.318421 0.320592 0.333207 0.338535 0.341972 0.344961 0.347696 0.354069 0.358683 0.362508 0.367611 0.369842 0.372864 0.382551 0.386159 0.397886 0.400338 0.402511 0.404698 0.411557 0.413862 0.418523 0.430644 0.436090 0.443228 0.453726 0.454569 0.467166 0.478841 0.488327 0.508738 0.517311 0.530254 0.537422 0.545345 0.557237 0.560663 0.572105 0.587494 0.598274 0.614945 0.620223 0.625011 0.633407 0.641380 0.664155 0.672113 0.676331 0.693170 0.715201 0.734036 0.757504 0.760019 0.814930 0.826333 0.844881 0.870307 0.895592 0.918050 0.924740 0.946107 0.951444 0.959107 0.973437 0.984486 0.989874 1.001853 1.018138 1.020376 1.052310 1.077631 1.097924 1.127257 1.130879 1.152924 1.161816 1.170379 1.204173 1.219128 1.235274 1.239896 1.264805 1.276824 1.294690 1.317926 1.372974 1.471640 1.472687 1.507584 5.134622 5.157170 5.252471 7.495603 22.270470 22.422599 22.486962 22.546004 22.568923 22.574924 22.592824 22.616491 22.620997 22.647977 22.680476 22.684450 22.690363 22.721743 22.766193 22.786114 22.816686 31.577684 191.757950</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="224">121.095963 22.044851 15.953389 15.953074 15.954196 15.955849 15.954813 15.953597 15.952739 15.953314 15.955273 15.954398 15.955749 15.955772 15.954900 15.953961 15.955337 15.955464 15.954191 18.392422 17.453011 17.459362 17.472938 1.788317 1.539230 1.608527 1.517782 1.644430 1.703713 1.629362 1.647876 1.676942 1.632599 1.720757 1.623928 1.515056 1.531994 1.462987 1.648372 1.260808 1.387902 1.344638 1.206061 1.164526 1.322598 1.415909 1.176898 1.224583 1.318444 1.211111 1.329179 1.267417 1.207619 1.409066 1.219585 1.145766 1.437303 1.427957 1.430379 1.359398 1.414282 1.666295 1.217732 1.223345 1.267586 1.285349 1.538565 1.699622 1.706083 1.513687 1.548859 1.432881 1.544972 1.553973 1.884210 2.142756 1.796454 1.232216 1.303589 1.623935 1.184137 1.216247 1.520969 1.396179 1.212975 1.188743 1.197889 1.286837 1.182207 1.284836 1.087244 1.319787 1.290096 1.353530 1.429136 1.456740 1.365510 1.272393 1.311545 1.346772 1.363846 1.372558 1.537127 1.372600 1.418664 1.438736 1.473176 1.401339 1.499098 1.553708 1.542914 1.709446 2.037669 1.692799 1.425559 1.436160 1.594280 2.012611 1.711093 1.553940 1.794362 1.854615 1.672041 1.801646 1.668287 1.807889 1.986442 1.644674 1.719936 1.814963 1.860781 1.860983 2.014846 1.664215 2.100928 2.317736 2.265288 1.842089 2.053056 2.183675 1.672960 2.015344 1.814070 2.159121 2.041208 2.093718 2.347016 2.300254 2.532055 2.247462 2.127195 2.187687 2.976652 2.177951 3.011559 2.618106 2.729161 2.665038 2.385490 2.542598 2.560309 2.363455 2.174871 2.479685 2.331035 2.185451 2.347938 2.477504 2.585559 2.811460 2.774174 2.911718 2.911982 2.830717 2.909552 2.870123 2.935748 2.929892 2.944571 2.824097 2.716167 2.695968 2.810413 2.866803 2.682146 2.672756 2.934728 2.959710 2.764101 2.789299 2.860635 2.909497 2.801493 2.847533 3.208038 2.811660 2.759725 2.719284 2.925149 2.913348 4.136572 13.849205 13.877285 13.870201 29.798975 57.412302 57.407421 57.412461 57.410873 57.400918 57.404138 57.408328 57.393293 57.402600 57.404585 57.399053 57.402315 57.401123 57.395184 57.385213 57.382196 57.389931 80.068423 495.315951</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.102644884204D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT8933.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-22T06:56:50.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">S N C C 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">0.254223 -0.024263 0.301444 -0.093806 0.213376 -0.928976 0.262797 0.497386 -0.081140 -0.459749 -0.849997 -0.380175 -0.370369 -0.336194 -0.272269 -0.286452 -0.248946 -0.233341 -0.237757 0.279860 0.293215 0.240279 0.241542 0.254643 0.231105 0.276624 0.264022 0.248371 0.235871 0.234502 0.237806 0.236367</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                               delimiter="|"
                               dictRef="x:label"
                               size="224">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="224">0.74106 1.22732 0.97829 1.00707 1.07912 0.87044 1.79810 1.79398 1.80305 0.21101 0.21169 0.21051 0.69454 0.64141 0.75492 0.57943 0.47508 0.71411 1.15973 0.83026 0.88218 0.77467 0.95482 1.13083 0.84507 -0.04198 0.24149 0.28405 1.17435 0.81378 0.74850 0.40859 0.91042 0.88985 0.79103 -0.10707 -0.10655 0.21128 1.17438 0.81373 0.76153 0.44591 0.90967 0.89050 0.76902 -0.06664 0.14520 0.22395 1.17441 0.81378 0.75358 0.43432 0.91955 0.90153 0.74593 -0.05340 -0.11280 0.21116 1.17428 0.81413 0.70691 0.89985 0.84584 0.93304 0.88276 0.19568 0.20842 0.22457 1.17432 0.81378 0.75102 0.46400 0.91947 0.91156 0.78502 -0.13896 -0.17289 0.21208 1.17433 0.81379 0.74978 0.45392 0.89620 0.90690 0.80720 -0.12144 -0.29817 0.16410 1.17436 0.81378 0.76465 0.39894 0.87131 0.93213 0.78179 0.10633 0.03314 0.21509 1.17442 0.81378 0.73563 0.73502 0.93206 0.83556 0.80139 0.11197 0.04468 0.22372 1.17416 0.81428 0.72018 0.73672 0.92896 0.88306 0.92779 0.23855 0.17722 0.21406 1.17436 0.81399 0.75041 0.56919 0.91255 0.94332 0.76301 0.04902 0.14632 0.25615 1.17440 0.81397 0.75626 0.55158 0.94111 0.91154 0.75350 0.08319 0.14736 0.22354 1.17440 0.81398 0.75626 0.54476 0.92603 0.93586 0.74630 0.00946 0.18857 0.23063 1.17437 0.81406 0.75201 0.52929 0.90898 0.92184 0.78657 0.07380 0.06209 0.24004 1.17441 0.81410 0.75378 0.54380 0.94094 0.91161 0.75112 0.15604 -0.02888 0.24288 1.17439 0.81414 0.75220 0.53323 0.91193 0.92462 0.77539 -0.01447 0.14442 0.23381 1.17442 0.81413 0.75522 0.54708 0.92800 0.92528 0.75087 0.02999 0.06260 0.24602 1.17443 0.81414 0.75688 0.53320 0.93656 0.90050 0.76116 0.13825 0.00025 0.21959 0.51296 0.23006 0.50582 0.20068 0.50635 0.25041 0.51427 0.26057 0.50737 0.25032 0.51808 0.24057 0.51079 0.21203 0.51260 0.22290 0.51430 0.24071 0.51591 0.25634 0.51576 0.25429 0.51544 0.25197 0.51561 0.25376</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">S N C C 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">0.208882 -0.061120 0.265811 -0.067267 0.211946 -0.885474 0.280588 0.453394 -0.091523 -0.408227 -0.814985 -0.378330 -0.356443 -0.326255 -0.263057 -0.259814 -0.249667 -0.233605 -0.234969 0.256989 0.293498 0.243236 0.225153 0.242304 0.241349 0.277175 0.264500 0.244992 0.227750 0.229946 0.232592 0.230631</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.26926771e-01 -5.39062138e-01 -4.58782745e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.8477 -1.3702 -1.1661</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5790</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.6568 -106.3307 -123.2955</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.0132 -1.1050 1.7587</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.1042 3.4303 -13.5345 6.0132 -1.1050 1.7587</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-55.8194 69.5142 -13.0038 -36.2974 45.4459 9.4472 -14.4288 16.5739 -12.9969 -4.1895</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5011.6831 -1934.3518 -233.5561 133.1825 5.6854 125.7409 24.4854 -17.5158 25.4608 -1200.1995 -1083.6096 -399.0630 2.6267 -32.9859 29.6674</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">-1107.4008489</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.515E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.827E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.5121976,2.5503386,-10.0625362,4.470673,-0.8215302,1.3075139</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H13N1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7269268 -0.5390621 -0.4587827</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.38936221"
                        y3="-2.30471444"
                        z3="0.6611459">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000008417 -0.000019586 -0.000015671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000089855 0.000096032 -0.000013712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000022433 0.000061337 -0.000047335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000061196 -0.000100097 0.000097771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000154131 0.000011584 0.000087576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000069986 -0.000017368 0.000004889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000042452 -0.000269904 0.000014205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000014323 0.000136354 -0.000125862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000185986 0.000101923 -0.000035790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000029138 -0.000011291 0.000070033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000040724 -0.000011684 -0.000005578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000082539 0.000055727 -0.000027940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000077682 -0.000084821 0.000042405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000037152 0.000048074 -0.000020698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000051647 -0.000037342 0.000028317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000010984 -0.000050433 -0.000002479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000033871 0.000012865 0.000026513</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000050281 0.000008283 0.000018303</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000007051 0.000052904 -0.000050249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000062680 -0.000009816 -0.000004407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000027992 0.000004583 -0.000011028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000048906 0.000022212 -0.000024135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000087646 -0.000003443 0.000014990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000047421 0.000037427 0.000015402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000044566 -0.000061061 0.000003261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000031020 0.000020382 -0.000011835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003212 0.000008292 -0.000000967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004856 -0.000023878 -0.000008736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000016258 -0.000011632 0.000001325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000011320 0.000011360 -0.000017515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000004554 0.000021405 -0.000011976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000008748 0.000001613 0.000010921</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.41630028"
                        y3="1.13705355"
                        z3="-0.01874696"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.08709142"
                        y3="-1.29146126"
                        z3="-0.25498816"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.40644653"
                        y3="0.07279625"
                        z3="-0.14348247"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.46988188"
                        y3="-1.53726004"
                        z3="-0.15604627"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.93056141"
                        y3="-2.36933532"
                        z3="-0.5465197"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.35903891"
                        y3="-0.40383908"
                        z3="-0.00197015"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.86803826"
                        y3="0.37700234"
                        z3="-0.12725717"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.78069157"
                        y3="0.92107734"
                        z3="0.03607334"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.855031"
                        y3="-0.57844731"
                        z3="0.25605561"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.07982741"
                        y3="-2.92526358"
                        z3="-0.22982167"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.78369639"
                        y3="-0.52593946"
                        z3="0.09071659"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.3012546"
                        y3="1.70142149"
                        z3="-0.41631387"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.6313622"
                        y3="2.06640362"
                        z3="0.15493788"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.2153932"
                        y3="-0.20940412"
                        z3="0.37454133"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.59552445"
                        y3="0.6070516"
                        z3="0.2089997"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.65506704"
                        y3="2.07014643"
                        z3="-0.31319604"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.0169364"
                        y3="1.91439874"
                        z3="0.23978745"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.61677017"
                        y3="1.11352834"
                        z3="0.09417164"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.52996177"
                        y3="-3.3883131"
                        z3="-0.46319925"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.3634937"
                        y3="-2.24202018"
                        z3="-1.55472836"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.72404189"
                        y3="-3.02912858"
                        z3="-1.12341421"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.32869489"
                        y3="-3.72695954"
                        z3="-0.27005562"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.71636081"
                        y3="-3.11826121"
                        z3="0.65326193"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.24923445"
                        y3="-1.51616767"
                        z3="0.0635624"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.53375028"
                        y3="2.42932018"
                        z3="-0.6945094"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.15169116"
                        y3="3.04951022"
                        z3="0.18284274"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.95515054"
                        y3="-0.96055538"
                        z3="0.67135823"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.68321085"
                        y3="0.49490051"
                        z3="0.27829824"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.96216013"
                        y3="3.09600541"
                        z3="-0.54265973"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.66438045"
                        y3="2.7930477"
                        z3="0.33340364"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.67322456"
                        y3="1.39050652"
                        z3="0.18095239"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">250.25359999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H13NS/c1-11-12-6-2-4-8-15(12)18-17-13-7-3-5-9-16(13)19-10-14(11)17/h2-9H,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,16,17,18,19,12,13,14,15,6,5,7,8,3,9,10,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:32SN2C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s1s3;s5;s4;s2s7;s1s8;s5;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s6;s6;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000015236</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H13NS)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="2.38936"
                        y3="-2.30471"
                        z3="0.66115"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.4163"
                        y3="1.13705"
                        z3="-0.01875"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.08709"
                        y3="-1.29146"
                        z3="-0.25499"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.40645"
                        y3="0.0728"
                        z3="-0.14348"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.46988"
                        y3="-1.53726"
                        z3="-0.15605"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.93056"
                        y3="-2.36933"
                        z3="-0.54652"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.35904"
                        y3="-0.40384"
                        z3="-0.00197"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.86804"
                        y3="0.3770"
                        z3="-0.12726"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.78069"
                        y3="0.92108"
                        z3="0.03607"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.85503"
                        y3="-0.57845"
                        z3="0.25606"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.07983"
                        y3="-2.92526"
                        z3="-0.22982"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.7837"
                        y3="-0.52594"
                        z3="0.09072"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.30126"
                        y3="1.70142"
                        z3="-0.41631"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.63136"
                        y3="2.0664"
                        z3="0.15494"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.21539"
                        y3="-0.2094"
                        z3="0.37454"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.59552"
                        y3="0.60705"
                        z3="0.2090"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.65507"
                        y3="2.07015"
                        z3="-0.3132"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.01694"
                        y3="1.9144"
                        z3="0.23979"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.61677"
                        y3="1.11353"
                        z3="0.09417"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.52996"
                        y3="-3.38831"
                        z3="-0.4632"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.36349"
                        y3="-2.24202"
                        z3="-1.55473"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.72404"
                        y3="-3.02913"
                        z3="-1.12341"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.3287"
                        y3="-3.72696"
                        z3="-0.27006"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.71636"
                        y3="-3.11826"
                        z3="0.65326"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.24923"
                        y3="-1.51617"
                        z3="0.06356"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.53375"
                        y3="2.42932"
                        z3="-0.69451"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.15169"
                        y3="3.04951"
                        z3="0.18284"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.95515"
                        y3="-0.96056"
                        z3="0.67136"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.68321"
                        y3="0.4949"
                        z3="0.2783"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.96216"
                        y3="3.0960"
                        z3="-0.54266"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.66438"
                        y3="2.79305"
                        z3="0.3334"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.67323"
                        y3="1.39051"
                        z3="0.18095"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
               </bondArray>
               <formula concise="C 17 H 13 N 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">250.25359999999984</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/C17H13NS/c1-11-12-6-2-4-8-15(12)18-17-13-7-3-5-9-16(13)19-10-14(11)17/h2-9H,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,16,17,18,19,12,13,14,15,6,5,7,8,3,9,10,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:32SN2C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s1s3;s5;s4;s2s7;s1s8;s5;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s6;s6;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29051.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=000015236-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000015236</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">32 14 12 12 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 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">31.9720718 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 2 0 0 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 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000222 0.000065 0.016924 0.003524</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.659287e-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">1407.9982482308</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">520</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.389362"
                                 y3="-2.304714"
                                 z3="0.661146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.4163"
                                 y3="1.137054"
                                 z3="-0.018747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.087091"
                                 y3="-1.291461"
                                 z3="-0.254988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.406447"
                                 y3="0.072796"
                                 z3="-0.143482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.469882"
                                 y3="-1.53726"
                                 z3="-0.156046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.930561"
                                 y3="-2.369335"
                                 z3="-0.54652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.359039"
                                 y3="-0.403839"
                                 z3="-0.00197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.868038"
                                 y3="0.377002"
                                 z3="-0.127257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.780692"
                                 y3="0.921077"
                                 z3="0.036073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.855031"
                                 y3="-0.578447"
                                 z3="0.256056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.079827"
                                 y3="-2.925264"
                                 z3="-0.229822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.783696"
                                 y3="-0.525939"
                                 z3="0.090717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.301255"
                                 y3="1.701421"
                                 z3="-0.416314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.631362"
                                 y3="2.066404"
                                 z3="0.154938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.215393"
                                 y3="-0.209404"
                                 z3="0.374541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.595524"
                                 y3="0.607052"
                                 z3="0.2090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.655067"
                                 y3="2.070146"
                                 z3="-0.313196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.016936"
                                 y3="1.914399"
                                 z3="0.239787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.61677"
                                 y3="1.113528"
                                 z3="0.094172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.529962"
                                 y3="-3.388313"
                                 z3="-0.463199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.363494"
                                 y3="-2.24202"
                                 z3="-1.554728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.724042"
                                 y3="-3.029129"
                                 z3="-1.123414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.328695"
                                 y3="-3.72696"
                                 z3="-0.270056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.716361"
                                 y3="-3.118261"
                                 z3="0.653262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.249234"
                                 y3="-1.516168"
                                 z3="0.063562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.53375"
                                 y3="2.42932"
                                 z3="-0.694509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.151691"
                                 y3="3.04951"
                                 z3="0.182843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.955151"
                                 y3="-0.960555"
                                 z3="0.671358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.683211"
                                 y3="0.494901"
                                 z3="0.278298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.96216"
                                 y3="3.096005"
                                 z3="-0.54266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.66438"
                                 y3="2.793048"
                                 z3="0.333404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.673225"
                                 y3="1.390507"
                                 z3="0.180952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 13 N 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">250.25359999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H13NS/c1-11-12-6-2-4-8-15(12)18-17-13-7-3-5-9-16(13)19-10-14(11)17/h2-9H,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,16,17,18,19,12,13,14,15,6,5,7,8,3,9,10,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:32SN2C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s1s3;s5;s4;s2s7;s1s8;s5;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s6;s6;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 4.492189 0.000000 2.828215 2.462087 0.000000 3.198739 1.350969 1.455064 0.000000 4.018775 2.877645 1.407948 2.472458 0.000000 1.894923 3.793065 1.510768 2.530047 2.570398 0.000000 5.157554 2.479691 2.452272 2.809826 1.448787 3.870553 0.000000 2.843406 2.409907 2.573444 1.493001 3.847978 2.932066 4.300417 0.000000 5.309029 1.382468 2.801486 2.352743 2.485344 4.303152 1.446145 3.692685 0.000000 1.833288 3.704061 3.070120 2.565017 4.449047 2.748635 5.223370 1.426172 4.877181 0.000000 4.599191 4.394804 2.577003 3.895815 1.517903 3.077627 2.547049 5.147924 3.867108 5.486023 0.000000 6.449502 3.757244 3.790834 4.239178 2.537203 5.101803 1.432881 5.727557 2.471612 6.640993 2.960182 0.000000 4.149434 2.803868 3.832436 2.513395 4.977777 4.297303 5.130511 1.423136 4.180416 2.440604 6.374549 6.499603 0.000000 6.676121 2.408393 4.232802 3.645794 3.798966 5.731939 2.490157 4.814386 1.431622 6.091467 5.036763 2.837647 4.978981 0.000000 2.794075 4.839443 4.480906 3.854355 5.862344 4.037794 6.588074 2.470981 6.111103 1.414502 6.882655 8.010379 2.817912 7.218420 0.000000 7.580993 4.218849 4.913818 5.042756 3.808014 6.321970 2.463387 6.476390 2.837568 7.544428 4.358733 1.398830 7.011007 2.447563 8.850213 0.000000 4.657333 4.187289 5.030660 3.817295 6.269225 5.214055 6.510525 2.468761 5.566850 2.824739 7.605924 7.889106 1.406911 6.303836 2.446078 8.395569 0.000000 7.682390 3.692653 5.095687 4.806736 4.307913 6.591387 2.860297 6.093540 2.455397 7.310163 5.234048 2.455987 6.355735 1.396467 8.502937 1.429989 7.693483 0.000000 4.119124 5.034392 5.294544 4.343550 6.643540 5.111649 7.139577 2.854300 6.400620 2.448001 7.826955 8.558954 2.442913 7.310751 1.410624 9.226921 1.416312 8.671994 0.000000 2.428108 4.644556 2.195654 3.478038 2.742283 1.098061 4.179252 4.010100 4.915205 3.717341 2.660804 5.206501 5.389348 6.334824 4.938590 6.533406 6.291546 7.020486 6.105672 0.000000 2.442628 4.116436 2.167276 2.875053 3.237440 1.104592 4.432518 3.025147 4.735160 2.875951 3.752154 5.669743 4.210239 6.119179 3.998366 6.836508 5.038599 7.031723 4.956045 1.788910 0.000000 5.464095 4.889074 3.275235 4.514661 2.175866 3.758225 2.878022 5.803555 4.223559 6.247786 1.106484 2.977069 6.937702 5.254258 7.638748 4.301114 8.206832 5.288512 8.516551 3.339676 4.184916 0.000000 4.088260 4.955225 2.733764 4.179101 2.197207 2.650248 3.489500 5.204037 4.679985 5.262461 1.099334 4.050151 6.531864 5.953203 6.597395 5.448424 7.645010 6.269889 7.675385 1.899103 3.332163 1.778252 0.000000 5.170138 4.883603 3.327939 4.535369 2.169851 3.911573 2.815154 5.817455 4.191975 6.135865 1.105559 2.859335 7.039162 5.209252 7.522523 4.196019 8.273373 5.214415 8.485012 3.443548 4.721042 1.778927 1.774443 0.000000 6.711920 4.662375 4.180359 4.923722 2.788094 5.284919 2.194176 6.406366 3.469095 7.168470 2.603450 1.094539 7.313827 3.932007 8.570546 2.156185 8.688013 3.442936 9.247825 5.159760 5.886292 2.454419 3.678104 2.294373 0.000000 4.998095 2.435016 4.082219 2.669766 5.004548 4.838680 4.864176 2.155350 3.714037 3.419944 6.476530 6.133952 1.093752 4.266313 3.911130 6.457940 2.185038 5.652271 3.443594 5.908126 4.752934 6.935951 6.802465 7.117274 7.041623 0.000000 7.036878 2.590310 4.826831 3.938449 4.649534 6.276634 3.464501 4.837012 2.165504 6.183421 5.989439 3.931382 4.690955 1.094240 7.155210 3.455229 5.909623 2.184230 7.040451 7.003870 6.586043 6.243696 6.841271 6.211404 5.025866 3.838861 0.000000 2.896574 5.807641 5.137297 4.735239 6.503709 4.434548 7.366185 3.457906 7.022514 2.174623 7.359560 8.768893 3.913095 8.184397 1.095249 9.689508 3.441615 9.431329 2.179327 5.173348 4.415610 8.152926 6.930078 7.969198 9.241148 5.006279 8.174746 0.000000 8.552827 5.314221 5.898478 6.118824 4.697922 7.254389 3.454910 7.563051 3.933186 8.605472 4.994005 2.164592 8.104929 3.434912 9.924095 1.095647 9.488662 2.189276 10.320185 7.364285 7.778610 4.810433 6.089878 4.690174 2.479274 7.534776 4.359676 10.744654 0.000000 5.752444 4.825234 5.977378 4.684253 7.150084 6.249844 7.245606 3.457005 6.168111 3.919857 8.535757 8.574260 2.172426 6.709788 3.439639 8.943927 1.095147 8.103974 2.182724 7.337076 6.022612 9.086244 8.638305 9.200542 9.437512 2.522836 6.156922 4.349201 10.023617 0.000000 8.709183 4.573020 6.162872 5.774121 5.403327 7.663408 3.955649 6.980113 3.450846 8.241026 6.300494 3.442408 7.090402 2.166339 9.373728 2.190615 8.375791 1.095432 9.434923 8.113260 8.077884 6.307533 7.348569 6.232228 4.337569 6.293307 2.530227 10.331463 2.514465 8.676201 0.000000 4.966790 6.098068 6.369006 5.438802 7.727184 6.095776 8.232278 3.949890 7.470089 3.438697 8.882817 9.649573 3.438543 8.332087 2.173124 10.298631 2.186105 9.704491 1.095603 7.050192 5.897594 9.578551 8.684398 9.536101 10.340103 4.356698 7.998850 2.506715 11.392112 2.521920 10.433429 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H13NS</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="2.34532"
                                 y3="2.023793"
                                 z3="-0.578479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-0.600531"
                                 y3="-1.314912"
                                 z3="0.017152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.176689"
                                 y3="1.093763"
                                 z3="0.300906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.26296"
                                 y3="-0.286866"
                                 z3="0.167555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.547765"
                                 y3="1.396428"
                                 z3="0.196673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.880773"
                                 y3="2.124564"
                                 z3="0.61972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.480135"
                                 y3="0.302478"
                                 z3="0.015172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.711351"
                                 y3="-0.648922"
                                 z3="0.15612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.954758"
                                 y3="-1.043584"
                                 z3="-0.043391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.738624"
                                 y3="0.273158"
                                 z3="-0.202274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.102481"
                                 y3="2.806126"
                                 z3="0.291911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.89802"
                                 y3="0.483123"
                                 z3="-0.085409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.089158"
                                 y3="-1.994676"
                                 z3="0.423563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.849426"
                                 y3="-2.151612"
                                 z3="-0.189635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.084093"
                                 y3="-0.147753"
                                 z3="-0.31788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.753391"
                                 y3="-0.614144"
                                 z3="-0.230563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.427974"
                                 y3="-2.415288"
                                 z3="0.323281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.22713"
                                 y3="-1.942797"
                                 z3="-0.281543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.430213"
                                 y3="-1.490589"
                                 z3="-0.059323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.521764"
                                 y3="3.1601"
                                 z3="0.55252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.300324"
                                 y3="1.961596"
                                 z3="1.628453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.749073"
                                 y3="2.919284"
                                 z3="1.182653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.320342"
                                 y3="3.576276"
                                 z3="0.352431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.723835"
                                 y3="3.040562"
                                 z3="-0.591955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.323931"
                                 y3="1.490511"
                                 z3="-0.043154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.291088"
                                 y3="-2.696277"
                                 z3="0.682666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.409104"
                                 y3="-3.152435"
                                 z3="-0.232405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.855512"
                                 y3="0.578528"
                                 z3="-0.595366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.835165"
                                 y3="-0.457341"
                                 z3="-0.305536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.692127"
                                 y3="-3.456636"
                                 z3="0.535798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.908313"
                                 y3="-2.792994"
                                 z3="-0.396127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.475444"
                                 y3="-1.807953"
                                 z3="-0.143689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 13 N 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">250.25359999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H13NS/c1-11-12-6-2-4-8-15(12)18-17-13-7-3-5-9-16(13)19-10-14(11)17/h2-9H,10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,16,17,18,19,12,13,14,15,6,5,7,8,3,9,10,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:32SN2C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s1s3;s5;s4;s2s7;s1s8;s5;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s6;s6;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6873239 0.2388204 0.1813102</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= 10440 NPrTT= 53087 LenC2= 9330 LenP2D= 30431.</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= 224 RedAO= T EigKep= 4.76D-04 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 217 217 217 217 217 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.12939163790</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.19413377223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064742134335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.35591277645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.161779004216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.36994418349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014031407040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.39883934836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028895164868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40056811274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001728764384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40070445818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000136345443</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40074112883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036670644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40074584327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004714440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40083606249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090219226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40083622412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000161627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40083619108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000033043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40083644214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000251060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40083646927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40083647059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40083647065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1107.40083647064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</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">-1107.40083647</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.102644964109e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.408926474392e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.790882425581e+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=323399998.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      172198 IEndB=      172198 NGot=   402653184 MDV=    84948387</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    84948387 LenY=    84897770</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=  25200 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652636 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=323237415.</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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 1.01D+03 1.64D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 1.49D+02 1.39D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 7.54D-01 6.52D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 4.06D-04 1.26D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 8.72D-08 2.17D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 1.08D-11 2.43D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.08D-14 1.01D-09 XBig12= 2.48D-15 3.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 478 with 99 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 222.95 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">348.386 -1.644 226.707 -0.795 -2.828 93.759</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">679.428 12.602 497.028 -6.269 -14.827 160.954</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">PT2685.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-22T07:09:10.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-88.09036 -13.99481 -9.95163 -9.94249 -9.94094 -9.93977 -9.93873 -9.93140 -9.92471 -9.92044 -9.91520 -9.91436 -9.91398 -9.91092 -9.91004 -9.90815 -9.90785 -9.90450 -9.90314 -7.69167 -5.71463 -5.71046 -5.70066 -0.87086 -0.79413 -0.77718 -0.76406 -0.73077 -0.70298 -0.68604 -0.66918 -0.66329 -0.64927 -0.60104 -0.58591 -0.56124 -0.54429 -0.52510 -0.52074 -0.48203 -0.46849 -0.45430 -0.43402 -0.42167 -0.41512 -0.39943 -0.39551 -0.39208 -0.38781 -0.38220 -0.37601 -0.36510 -0.35999 -0.35689 -0.34621 -0.33504 -0.32833 -0.31931 -0.31331 -0.30675 -0.29961 -0.28812 -0.26328 -0.25189 -0.24271 -0.21527 -0.20879 -0.20303 -0.18771</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.09136 -0.06883 -0.03764 -0.02732 -0.01543 0.00169 0.02981 0.04433 0.07356 0.09795 0.10209 0.10771 0.11834 0.12343 0.12674 0.13164 0.13547 0.13776 0.14006 0.14696 0.15010 0.15414 0.16490 0.17352 0.19292 0.19641 0.20505 0.21034 0.22140 0.22537 0.22893 0.23557 0.24740 0.25652 0.25916 0.26355 0.26720 0.27061 0.28181 0.29282 0.29480 0.30176 0.30875 0.31842 0.32059 0.33321 0.33854 0.34198 0.34496 0.34770 0.35407 0.35868 0.36251 0.36761 0.36984 0.37286 0.38255 0.38617 0.39789 0.40033 0.40253 0.40472 0.41157 0.41388 0.41853 0.43065 0.43609 0.44323 0.45372 0.45457 0.46718 0.47886 0.48833 0.50874 0.51730 0.53025 0.53743 0.54534 0.55723 0.56067 0.57210 0.58750 0.59827 0.61495 0.62023 0.62501 0.63341 0.64139 0.66416 0.67211 0.67633 0.69317 0.71520 0.73405 0.75751 0.76001 0.81492 0.82635 0.84486 0.87032 0.89559 0.91806 0.92474 0.94610 0.95145 0.95911 0.97343 0.98449 0.98987 1.00185 1.01814 1.02037 1.05231 1.07763 1.09792 1.12726 1.13088 1.15292 1.16180 1.17038 1.20418 1.21912 1.23528 1.23988 1.26481 1.27683 1.29469 1.31792 1.37297 1.47164 1.47270 1.50758 5.13462 5.15717 5.25248 7.49560 22.27047 22.42260 22.48696 22.54601 22.56892 22.57492 22.59282 22.61649 22.62100 22.64798 22.68048 22.68445 22.69036 22.72174 22.76620 22.78612 22.81669 31.57769 191.75794</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">S N C C 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 H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">0.208916 -0.061058 0.265692 -0.067347 0.211952 -0.885395 0.280559 0.453538 -0.091586 -0.408327 -0.814892 -0.378258 -0.356412 -0.326260 -0.263105 -0.259797 -0.249657 -0.233612 -0.234980 0.256980 0.293497 0.243217 0.225138 0.242274 0.241357 0.277169 0.264494 0.244997 0.227743 0.229941 0.232591 0.230632</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 N C C 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">0.208916 -0.061058 0.265692 -0.067347 0.211952 -0.334918 0.280559 0.453538 -0.091586 -0.408327 -0.104263 -0.136901 -0.079243 -0.061766 -0.018108 -0.032054 -0.019716 -0.001021 -0.004348</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-7.08392929e-01 5.59210266e-01 4.63500974e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.48385605e+02 -1.64380778e+00 2.26707200e+02 -7.94926570e-01 -2.82834494e+00 9.37592128e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.9859 -3.9608 -3.0598 0.0013 0.0014 0.0021 45.3566 57.1625 102.0557</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="90">45.3453 57.1467 102.0521 114.7496 131.6249 147.5766 191.0010 210.3768 285.3223 298.2743 307.0891 325.7801 342.0984 381.5187 427.3922 433.8950 452.7746 485.0566 492.2397 512.4721 546.3540 572.5335 578.1254 586.1106 644.1858 671.9948 687.3181 700.8693 728.6910 746.5848 768.1283 774.5208 794.8944 805.8684 855.9059 877.6696 878.7989 897.5533 933.8163 961.2565 963.9626 990.9477 994.7038 1020.6096 1029.9254 1033.9719 1035.3523 1062.8472 1078.6723 1120.3651 1135.7845 1158.1915 1171.1798 1181.3784 1192.3122 1244.4677 1253.6588 1254.7659 1300.9921 1310.6800 1356.7046 1372.8055 1390.7438 1398.5344 1416.7640 1428.7461 1439.0834 1442.6912 1462.3700 1472.4824 1476.4382 1497.8339 1545.7590 1568.9688 1576.7122 1598.5865 1618.1404 2986.4531 3020.3098 3058.1387 3113.4244 3126.7023 3129.8050 3130.1755 3143.0481 3143.9747 3157.9746 3158.7503 3170.7611 3171.4562</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">4.7586 4.4102 1.8035 4.3610 1.5805 3.7084 5.3287 4.5672 6.1116 3.9386 4.0455 3.8120 4.4528 5.3581 5.2393 4.0514 3.6908 4.4680 5.0669 4.3433 3.6824 4.3947 6.2992 4.1855 6.3618 5.2706 5.9698 7.1374 4.8502 2.0697 1.4066 1.7083 4.1244 3.1766 4.5521 1.4048 1.6377 2.3611 2.9894 1.3946 1.3640 1.3448 1.3255 2.3294 4.0599 1.7905 2.6192 2.0288 2.2515 1.8047 1.5161 1.3994 1.0635 1.2456 1.8521 1.5835 1.3469 2.0025 2.3554 3.5422 4.6581 8.2632 3.3889 1.2726 4.1952 2.5350 1.4758 1.8099 2.8306 1.1734 1.2074 2.3475 6.8656 6.7787 6.1439 6.4566 6.3546 1.0408 1.0658 1.0968 1.0964 1.0947 1.0855 1.0853 1.0905 1.0891 1.0954 1.0952 1.0999 1.0986</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0058 0.0085 0.0111 0.0338 0.0161 0.0476 0.1145 0.1191 0.2931 0.2065 0.2248 0.2384 0.3070 0.4595 0.5639 0.4494 0.4458 0.6194 0.7233 0.6721 0.6476 0.8487 1.2405 0.8471 1.5554 1.4023 1.6616 2.0657 1.5174 0.6797 0.4890 0.6038 1.5354 1.2155 1.9648 0.6376 0.7452 1.1207 1.5359 0.7592 0.7468 0.7780 0.7727 1.4296 2.5373 1.1278 1.6542 1.3503 1.5435 1.3347 1.1523 1.1060 0.8595 1.0242 1.5513 1.4449 1.2473 1.8576 2.3489 3.5852 5.0516 9.1752 3.8619 1.4666 4.9613 3.0488 1.8007 2.2195 3.5665 1.4990 1.5507 3.1030 9.6653 9.8317 8.9991 9.7214 9.8032 5.4691 5.7283 6.0437 6.2619 6.3056 6.2649 6.2652 6.3474 6.3429 6.4364 6.4381 6.5153 6.5105</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">0.8387 1.1246 0.7014 1.9816 0.0417 2.8909 1.8743 0.2505 0.1862 0.8925 1.0722 1.1631 0.7301 0.8838 2.0858 0.4964 9.5717 6.6774 2.2620 0.2060 2.3442 1.8219 5.9971 1.2986 3.0375 2.7651 1.8623 0.9070 3.2269 58.5725 19.1933 98.8784 10.0923 4.8988 0.2560 0.4082 1.2716 0.4779 12.2317 5.0701 2.4898 2.0495 0.2652 8.1848 20.3176 3.8587 9.3293 0.9398 0.0600 0.9234 5.8708 2.8374 5.5270 9.9879 2.0148 6.1211 2.7083 3.8977 4.4547 5.9101 56.6057 0.8507 12.3821 12.8064 10.3809 37.3229 7.9799 9.3306 12.9943 29.0870 20.5931 20.9523 21.5476 12.7575 45.3508 7.9729 3.3578 21.3438 19.5656 12.9634 13.5645 16.9025 0.5733 1.3325 10.1434 8.8860 23.9754 24.4544 32.4684 22.9454</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">16 7 6 6 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 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="8640">0.03 0.05 0.17 -0.01 -0.01 0.10 -0.01 0.00 0.00 0.00 -0.01 0.05 0.00 0.00 -0.11 -0.03 -0.01 0.10 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 -0.01 0.07 0.00 0.02 0.04 0.02 0.02 -0.27 0.01 0.00 -0.13 0.00 -0.02 -0.09 -0.01 -0.02 0.17 -0.01 0.01 -0.04 0.00 -0.01 -0.03 -0.01 -0.03 -0.18 -0.01 -0.02 0.13 -0.02 -0.01 -0.15 -0.03 -0.01 0.14 -0.08 -0.07 0.11 0.06 0.15 -0.25 0.03 0.02 -0.42 -0.02 -0.10 -0.27 0.01 0.01 -0.24 0.00 -0.03 -0.11 -0.02 -0.03 0.29 -0.01 0.02 -0.02 0.01 -0.01 -0.08 -0.01 -0.05 -0.26 -0.01 -0.03 0.21 -0.02 -0.02 -0.22 -0.08 -0.02 -0.06 0.01 -0.01 0.17 0.01 0.00 0.12 0.00 -0.01 0.15 0.01 0.00 0.08 0.03 -0.01 0.07 0.02 0.01 0.02 0.01 0.00 0.10 0.01 0.00 0.09 -0.03 -0.01 -0.05 0.01 0.00 0.07 0.03 0.02 -0.14 0.04 0.02 0.14 0.01 0.01 0.03 -0.05 -0.02 -0.18 0.04 0.03 -0.22 0.03 0.02 0.02 0.02 0.02 -0.12 -0.02 0.00 -0.15 0.03 -0.01 0.10 0.11 -0.03 0.03 -0.20 -0.07 -0.08 0.00 -0.01 0.33 0.22 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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="32">16 7 6 6 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 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="32">31.97207 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">263.07687</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">2625.75068 7556.89783 9953.88437</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99987 -0.01624 0.00177 0.01623 0.99983 0.00878 -0.00191 -0.00875 0.99996</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.03299 0.01146 0.00870</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.68732 0.23882 0.18131</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">651151.8</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="90">65.24 82.22 146.83 165.10 189.38 212.33 274.81 302.68 410.51 429.15 441.83 468.72 492.20 548.92 614.92 624.28 651.44 697.89 708.22 737.33 786.08 823.75 831.79 843.28 926.84 966.85 988.90 1008.39 1048.42 1074.17 1105.16 1114.36 1143.67 1159.46 1231.46 1262.77 1264.39 1291.38 1343.55 1383.03 1386.93 1425.75 1431.16 1468.43 1481.83 1487.65 1489.64 1529.20 1551.97 1611.95 1634.14 1666.38 1685.06 1699.74 1715.47 1790.51 1803.73 1805.33 1871.84 1885.77 1951.99 1975.16 2000.97 2012.18 2038.40 2055.64 2070.52 2075.71 2104.02 2118.57 2124.26 2155.05 2224.00 2257.39 2268.53 2300.01 2328.14 4296.83 4345.55 4399.97 4479.52 4498.62 4503.09 4503.62 4522.14 4523.47 4543.62 4544.73 4562.01 4563.01</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.248011</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.262888</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.263833</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.206014</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1107.152826</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1107.137948</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1107.137004</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1107.194823</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">164.965</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">60.943</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">121.690</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.601</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">33.646</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">163.188</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">54.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">45.443</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.011</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.553</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.948</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.415</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.937</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.187</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.612</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.922</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.922</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.617</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.905</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.703</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.634</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.852</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.218</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.643</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.825</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.040</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.683</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.701</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.502</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.691</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.677</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.427</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.697</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.660</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.378</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.710</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.624</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.281</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.721</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.591</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.202</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.751</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.510</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.033</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.789</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.411</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.867</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.795</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.396</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.846</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.811</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.355</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.787</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.841</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.283</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.697</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.848</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.267</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.678</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.868</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.222</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.902</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.148</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.079</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.489</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.943</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.061</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.474</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-94.759639</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-218.192133</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">4.390856</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">10.110320</scalar>
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                     <list cmlx:templateRef="elect">
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.167718e+09</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.937793</scalar>
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                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.701641</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.431099</scalar>
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                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.8006 1.4214 1.1781</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5788</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.6649 -106.4631 -123.1558</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.1421 1.0370 1.7841</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.0964 3.2982 -13.3946 -6.1421 1.0370 1.7841</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-19.3502 -3.7238 3.4352 -18.0994 -24.4821 -13.3967 1.7179 8.3399 9.2675 -4.5091</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5005.6801 -1893.3716 -231.4986 -53.7811 -16.4358 -40.1768 -0.4262 -6.9417 5.3764 -1178.6918 -1083.6723 -395.4573 5.5762 25.7354 0.3190</array>
                  </list>
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                        x3="-0.4163"
                        y3="1.137054"
                        z3="-0.018747"/>
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                        z3="-0.00197"/>
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                        z3="-0.416314"/>
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                        x3="-2.631362"
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                        x3="4.215393"
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                        x3="-4.595524"
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                        z3="0.2090"/>
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                        x3="3.655067"
                        y3="2.070146"
                        z3="-0.313196"/>
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                        id="a18"
                        x3="-4.016936"
                        y3="1.914399"
                        z3="0.239787"/>
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                        x3="4.61677"
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                        z3="0.094172"/>
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                        x3="1.363494"
                        y3="-2.24202"
                        z3="-1.554728"/>
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                        id="a22"
                        x3="-2.724042"
                        y3="-3.029129"
                        z3="-1.123414"/>
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                        x3="-1.328695"
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                        z3="-0.270056"/>
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                        x3="1.53375"
                        y3="2.42932"
                        z3="-0.694509"/>
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                        x3="-2.151691"
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                        x3="4.955151"
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                        x3="-5.683211"
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                        z3="0.278298"/>
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                        x3="-4.66438"
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                        x3="5.673225"
                        y3="1.390507"
                        z3="0.180952"/>
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                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">250.25359999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H13NS/c1-11-12-6-2-4-8-15(12)18-17-13-7-3-5-9-16(13)19-10-14(11)17/h2-9H,10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,16,17,18,19,12,13,14,15,6,5,7,8,3,9,10,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2/rA:32SN2C3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s2s3;s3;s1s3;s5;s4;s2s7;s1s8;s5;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s6;s6;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
