<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131374</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jul-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="-0.4406"
                        y3="-0.2580"
                        z3="-1.8224"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.3788"
                        y3="0.3825"
                        z3="1.5952"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.7956"
                        y3="-0.1816"
                        z3="0.2526"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.8461"
                        y3="0.6964"
                        z3="0.0845"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.4335"
                        y3="1.3715"
                        z3="0.5709"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.3317"
                        y3="0.9810"
                        z3="-0.7014"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.8798"
                        y3="1.6685"
                        z3="0.3141"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.6238"
                        y3="-0.7001"
                        z3="-0.0555"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.7984"
                        y3="0.6692"
                        z3="-0.4450"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.5084"
                        y3="-1.2119"
                        z3="-0.7466"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.5163"
                        y3="2.8969"
                        z3="0.3398"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.0829"
                        y3="1.3131"
                        z3="0.0920"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.9008"
                        y3="2.6717"
                        z3="0.2052"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.5456"
                        y3="-1.5776"
                        z3="0.5408"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.7857"
                        y3="1.4857"
                        z3="-0.9902"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.1462"
                        y3="-0.4321"
                        z3="0.3331"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.3266"
                        y3="-2.6051"
                        z3="-0.7893"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.3393"
                        y3="-2.9555"
                        z3="0.4922"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.2260"
                        y3="-3.4685"
                        z3="-0.1631"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.1306"
                        y3="1.1989"
                        z3="-0.7555"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.4910"
                        y3="-0.7186"
                        z3="0.5677"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.4832"
                        y3="0.0968"
                        z3="0.0235"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.0863"
                        y3="-1.3232"
                        z3="1.0574"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.0295"
                        y3="2.2741"
                        z3="0.9937"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.3094"
                        y3="1.8800"
                        z3="-1.3339"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.0287"
                        y3="3.8505"
                        z3="0.4891"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.9964"
                        y3="0.7472"
                        z3="-0.0361"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.6865"
                        y3="3.4139"
                        z3="0.2078"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.4107"
                        y3="-1.2118"
                        z3="1.0880"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.5282"
                        y3="2.3481"
                        z3="-1.5988"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.3980"
                        y3="-1.1028"
                        z3="0.7436"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.4179"
                        y3="0.5508"
                        z3="2.1264"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.4912"
                        y3="-3.0416"
                        z3="-1.3340"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.0454"
                        y3="-3.6272"
                        z3="0.9716"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.0672"
                        y3="-4.5420"
                        z3="-0.2065"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.8992"
                        y3="1.8378"
                        z3="-1.1818"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.6949"
                        y3="-1.5935"
                        z3="1.1756"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.7399"
                        y3="-2.2480"
                        z3="0.5837"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.6983"
                        y3="-1.2076"
                        z3="2.0751"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.1761"
                        y3="-1.3936"
                        z3="1.1370"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
               </bondArray>
               <formula concise="C 19 H 17 N 1 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2737999999998</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/C19H17NO2S/c1-22-14-10-8-13(9-11-14)19-18(21)16-6-4-12-20(16)15-5-2-3-7-17(15)23-19/h2-12,18-19,21H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,18,19,13,14,11,17,15,16,20,21,12,9,22,8,7,10,5,6,4,2,3,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40SOONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s4s5;s4;s6;s1s8;s7;s4;s11s12;s8;s9;s9;s10;s14;s17s18;s15;s16;s3s20s21;s3;s5;s6;s11;s12;s13;s14;s15;s16;s2;s17;s18;s19;s20;s21;s23;s23;s23;/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-26214.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=000131374.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000131374</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">32 16 16 14 12 12 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">31.9720718 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 0 2 0 0 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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 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="43">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 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">6 10 5 32 22 23 7 8 12 6 7 24 9 25 11 10 14 15 16 17 13 26 13 27 28 18 29 20 30 21 31 19 33 19 34 35 22 36 22 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.8407 1.7909 1.4249 0.9722 1.361 1.4267 1.3898 1.421 1.382 1.5352 1.4986 1.099 1.5212 1.0994 1.3837 1.4084 1.4055 1.3924 1.3926 1.4057 1.4091 1.0814 1.3754 1.0822 1.0808 1.3941 1.087 1.395 1.0865 1.3948 1.0854 1.3952 1.0886 1.39 1.0861 1.086 1.3949 1.0866 1.3948 1.0847 1.0953 1.0953 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">6 5 22 7 7 8 2 2 2 6 6 7 1 1 1 5 5 9 4 4 5 4 4 10 6 6 15 1 1 8 7 7 13 4 4 13 11 11 12 8 8 18 9 9 20 9 9 21 10 10 19 14 14 19 17 17 18 15 15 22 16 16 22 3 3 20 3 3 3 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">10 32 23 8 12 12 6 7 24 7 24 24 5 9 25 9 25 25 5 11 11 10 14 14 15 16 16 8 17 17 13 26 26 13 27 27 12 28 28 18 29 29 20 30 30 21 31 31 19 33 33 19 34 34 18 35 35 22 36 36 22 37 37 20 21 21 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">104.0547 107.7025 117.0719 126.5069 108.0117 125.3847 113.5832 107.3245 106.1003 112.9192 108.5272 108.0432 117.8273 111.6667 101.0421 113.1428 104.9917 106.5062 124.1044 107.7094 128.0729 121.9619 117.9815 120.0479 119.8327 119.8062 120.3611 124.9863 115.6291 118.5218 107.9564 125.3091 126.665 108.8282 121.4281 129.645 107.2057 127.1755 125.6092 120.3479 121.698 117.8993 119.8128 121.1147 119.0726 119.8152 121.8586 118.2977 121.0879 120.7875 118.108 119.9829 119.9786 120.0375 119.9693 119.967 120.0503 120.0052 119.6729 120.3219 120.0087 116.1782 123.8118 119.9578 120.0452 119.9971 111.5439 111.5624 107.1725 112.2681 106.9734 106.9667</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">10 10 10 6 6 32 32 32 23 23 22 22 22 8 8 12 12 7 7 12 12 7 7 8 8 2 2 2 7 7 7 24 24 24 2 2 6 6 24 24 1 1 5 5 25 25 4 4 5 5 4 4 14 14 4 4 10 10 6 6 16 16 6 6 15 15 1 1 8 8 7 7 26 26 4 4 27 27 8 8 29 29 9 9 30 30 9 9 31 31 10 10 33 33 14 14 34 34 15 15 36 36 16 16 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">6 6 6 10 10 5 5 5 22 22 23 23 23 7 7 7 7 8 8 8 8 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 13 13 13 13 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="106">5 9 25 8 17 6 7 24 20 21 38 39 40 5 11 5 11 10 14 10 14 13 27 13 27 1 9 25 1 9 25 1 9 25 4 11 4 11 4 11 15 16 15 16 15 16 13 26 13 26 1 17 1 17 18 29 18 29 20 30 20 30 21 31 21 31 19 33 19 33 12 28 12 28 11 28 11 28 19 34 19 34 22 36 22 36 22 37 22 37 18 35 18 35 17 35 17 35 3 21 3 21 3 20 3 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="106">-25.7193 107.7453 -139.3618 63.8397 -126.998 87.8168 -146.6422 -31.3182 -179.9944 0.0426 63.297 -63.1493 -179.9272 -5.5489 178.0504 171.014 -5.3867 -38.9519 139.9714 145.0583 -36.0185 5.225 -178.0588 -178.1636 -1.4474 75.7095 -57.1056 -172.8483 -46.7934 -179.6085 64.6487 -166.5527 60.6322 -55.1106 -50.1023 125.5409 75.8352 -108.5216 -164.1274 11.5158 109.5741 -70.3802 -114.6959 65.3498 0.1429 -179.8113 3.5334 -179.3342 -172.6806 4.4518 -13.9754 177.1493 167.1231 -1.7522 -176.7508 0.5003 2.1939 179.445 -179.96 0.0628 -0.006 -179.9832 179.9643 1.9382 0.0103 -178.0159 -169.9341 8.5577 -0.0318 178.4599 -0.3516 178.5594 -177.4343 1.4767 -3.0037 178.0636 -179.3643 1.703 -0.8126 178.8156 -178.1662 1.4619 -0.0026 -179.9795 179.9752 -0.0018 -0.0061 -179.5955 178.0899 -1.4995 1.4063 -179.9196 -177.1247 1.5493 -0.9785 -179.6515 179.3936 0.7206 -179.9563 0.0067 0.0205 179.9835 179.9606 -0.0023 -0.4829 179.5541</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">231</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 15576 NPrTT= 79139 LenC2= 13474 LenP2D= 42345.</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= 272 RedAO= T EigKep= 5.17D-04 NBF= 272</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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 10 out of a maximum of 231</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="114">0.00310 0.00465 0.00801 0.01018 0.01343 0.01389 0.01573 0.01662 0.01844 0.01897 0.02054 0.02083 0.02090 0.02099 0.02138 0.02157 0.02158 0.02160 0.02164 0.02170 0.02173 0.02176 0.02184 0.02189 0.02196 0.02201 0.02214 0.02247 0.02483 0.02901 0.03561 0.04459 0.04857 0.05461 0.06950 0.07910 0.08112 0.09989 0.10708 0.13886 0.14151 0.15677 0.15972 0.15993 0.15996 0.15997 0.15999 0.15999 0.16000 0.16000 0.16002 0.16034 0.16064 0.16082 0.16654 0.17035 0.18725 0.20302 0.21649 0.21999 0.22011 0.22304 0.22663 0.22904 0.23860 0.24098 0.24266 0.24374 0.24753 0.24916 0.25201 0.25936 0.27932 0.30312 0.31464 0.31710 0.33799 0.33849 0.34180 0.34210 0.34312 0.34965 0.35151 0.35203 0.35217 0.35268 0.35288 0.35369 0.35657 0.35735 0.35833 0.35896 0.39257 0.39934 0.40536 0.40960 0.41398 0.41866 0.42339 0.42537 0.43500 0.44294 0.45339 0.45745 0.45968 0.46338 0.46608 0.47018 0.47042 0.47689 0.48385 0.49387 0.52960 0.55404</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.08488418D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00196504 0.00000169 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000111 0.00000041 0.00000041</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="221">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 R36 R37 R38 R39 R40 R41 R42 R43 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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="221">3.63251 3.47124 2.78260 1.87957 2.64861 2.76919 2.66420 2.70321 2.65292 2.96948 2.83234 2.10277 2.86957 2.08875 2.64413 2.68572 2.67411 2.68732 2.68009 2.67275 2.71959 2.05917 2.63847 2.05567 2.05703 2.66580 2.06894 2.65747 2.07301 2.66970 2.07026 2.67019 2.06968 2.67093 2.06971 2.06951 2.67927 2.06760 2.67977 2.06764 2.09261 2.09275 2.07806 1.84128 1.88964 2.05282 2.21611 1.89784 2.16865 1.96352 1.88513 1.90945 2.00507 1.83195 1.86419 1.98420 1.96960 1.76482 1.96009 1.85200 1.91818 2.15819 1.87758 2.24550 2.11483 2.07978 2.08843 2.09092 2.12965 2.06174 2.13503 2.05524 2.08496 1.88553 2.18341 2.21412 1.89144 2.10581 2.28477 1.87226 2.21656 2.19434 2.10347 2.07426 2.10519 2.11669 2.08727 2.07920 2.11783 2.07968 2.08481 2.10714 2.07297 2.10287 2.09393 2.08926 2.09984 2.08817 2.09261 2.10239 2.09114 2.12105 2.07097 2.08623 2.08322 2.11370 2.01298 2.17746 2.09270 1.94259 1.94304 1.83421 1.91344 1.91466 1.91441 -0.56033 1.69796 -2.53723 1.11539 -2.16222 0.85935 3.09071 -1.16950 -3.12976 0.00237 1.06571 -1.07478 3.13709 -0.02508 -3.10523 3.08084 0.00069 -0.83032 2.32924 2.35215 -0.77147 0.00895 3.10395 3.11606 -0.07213 1.42213 -0.84095 -2.93709 -0.74430 -3.00738 1.17967 -2.78627 1.23383 -0.86231 -0.89134 2.17522 1.31596 -1.90066 -2.94368 0.12288 2.32011 -0.86707 -1.69248 1.40352 0.36482 -2.82236 -0.00976 3.11534 -3.08585 0.03924 -0.11832 -3.12165 3.00521 0.00188 3.10465 -0.06177 -0.01924 3.09752 3.09103 -0.05742 -0.00673 3.12800 -3.09084 0.09570 0.00589 -3.09076 -2.99365 0.12648 0.01595 3.13609 0.01524 -3.11962 -3.10948 0.03884 -0.01477 3.12020 -3.10332 0.03165 0.01883 3.14148 -3.09749 0.02516 0.00101 3.13422 -3.13375 -0.00054 0.00065 -3.13210 3.09717 -0.03558 -0.01645 3.13187 -3.13622 0.01210 -0.00098 3.13384 -3.12352 0.01131 3.13834 0.00571 0.00490 -3.12774 -3.13826 -0.00652 -0.00567 3.12607</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="221">-0.00032 0.00025 -0.00044 -0.00004 0.00015 0.00009 0.00001 -0.00021 0.00008 0.00035 -0.00014 -0.00001 -0.00028 0.00003 -0.00003 -0.00013 0.00010 0.00001 -0.00005 0.00001 -0.00004 -0.00002 -0.00007 -0.00001 -0.00001 -0.00009 0.00001 -0.00008 0.00000 -0.00007 0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00002 -0.00004 0.00019 -0.00035 0.00012 0.00014 -0.00006 -0.00005 -0.00029 -0.00009 0.00019 -0.00001 -0.00007 0.00033 -0.00024 0.00014 0.00029 -0.00066 0.00016 0.00047 0.00002 0.00004 -0.00010 0.00011 0.00006 -0.00017 -0.00001 -0.00008 0.00008 0.00009 -0.00030 0.00019 -0.00001 0.00003 -0.00002 0.00001 -0.00010 0.00009 0.00004 -0.00004 0.00000 0.00005 -0.00007 0.00001 -0.00005 -0.00004 0.00009 -0.00001 -0.00020 0.00020 -0.00009 0.00000 0.00009 0.00004 -0.00006 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00012 -0.00009 -0.00005 0.00010 -0.00004 -0.00011 0.00004 0.00007 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00020 -0.00122 -0.00045 0.00000 -0.00011 -0.00198 -0.00229 -0.00184 -0.00039 -0.00054 0.00054 0.00057 0.00056 -0.00155 -0.00100 -0.00058 -0.00003 0.00117 0.00115 0.00005 0.00004 -0.00047 -0.00050 0.00047 0.00044 -0.00013 0.00048 0.00019 0.00026 0.00087 0.00058 -0.00009 0.00052 0.00023 0.00129 0.00062 0.00081 0.00015 0.00094 0.00027 0.00303 0.00251 0.00223 0.00171 0.00232 0.00179 0.00051 -0.00017 0.00109 0.00041 -0.00011 0.00004 -0.00009 0.00006 -0.00004 -0.00020 -0.00006 -0.00022 -0.00047 -0.00053 0.00004 -0.00002 0.00035 0.00053 -0.00016 0.00001 0.00010 0.00020 -0.00001 0.00009 -0.00079 -0.00040 -0.00011 0.00029 0.00077 0.00038 0.00081 0.00042 0.00000 -0.00005 0.00017 0.00012 0.00003 -0.00001 0.00009 0.00004 0.00022 0.00030 0.00003 0.00011 -0.00005 -0.00005 -0.00015 -0.00015 0.00005 0.00005 0.00011 0.00011 -0.00012 0.00002 -0.00008 0.00007 0.00001 -0.00014 -0.00007 -0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="221">3.63219 3.47149 2.78216 1.87952 2.64875 2.76928 2.66421 2.70300 2.65299 2.96983 2.83220 2.10276 2.86929 2.08878 2.64410 2.68559 2.67421 2.68733 2.68004 2.67275 2.71955 2.05916 2.63840 2.05567 2.05702 2.66571 2.06894 2.65739 2.07301 2.66963 2.07030 2.67017 2.06965 2.67090 2.06970 2.06949 2.67927 2.06758 2.67977 2.06760 2.09260 2.09273 2.07803 1.84146 1.88929 2.05294 2.21625 1.89778 2.16860 1.96323 1.88503 1.90964 2.00506 1.83188 1.86452 1.98396 1.96975 1.76511 1.95943 1.85216 1.91864 2.15822 1.87762 2.24540 2.11494 2.07985 2.08826 2.09091 2.12957 2.06182 2.13512 2.05495 2.08515 1.88551 2.18344 2.21409 1.89145 2.10571 2.28486 1.87230 2.21653 2.19434 2.10352 2.07419 2.10520 2.11664 2.08722 2.07930 2.11782 2.07948 2.08502 2.10706 2.07297 2.10296 2.09397 2.08920 2.09985 2.08814 2.09262 2.10240 2.09111 2.12116 2.07088 2.08618 2.08332 2.11366 2.01287 2.17751 2.09277 1.94260 1.94303 1.83422 1.91341 1.91467 1.91443 -0.56052 1.69674 -2.53768 1.11539 -2.16233 0.85737 3.08842 -1.17135 -3.13015 0.00184 1.06625 -1.07421 3.13765 -0.02663 -3.10623 3.08026 0.00066 -0.82916 2.33039 2.35220 -0.77143 0.00848 3.10345 3.11653 -0.07168 1.42200 -0.84047 -2.93690 -0.74404 -3.00650 1.18025 -2.78637 1.23435 -0.86208 -0.89006 2.17584 1.31677 -1.90052 -2.94274 0.12316 2.32314 -0.86457 -1.69025 1.40522 0.36714 -2.82057 -0.00926 3.11517 -3.08477 0.03966 -0.11843 -3.12161 3.00512 0.00194 3.10461 -0.06198 -0.01930 3.09730 3.09056 -0.05795 -0.00670 3.12798 -3.09049 0.09623 0.00573 -3.09074 -2.99355 0.12669 0.01594 3.13618 0.01445 -3.12002 -3.10959 0.03913 -0.01400 3.12059 -3.10251 0.03208 0.01883 3.14143 -3.09731 0.02528 0.00105 3.13421 -3.13366 -0.00050 0.00087 -3.13180 3.09720 -0.03547 -0.01650 3.13182 -3.13636 0.01195 -0.00093 3.13390 -3.12341 0.01142 3.13822 0.00573 0.00482 -3.12767 -3.13824 -0.00667 -0.00574 3.12584</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">0.000133 0.000019 0.009614 0.001965</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.389998e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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 R36 R37 R38 R39 R40 R41 R42 R43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">6 10 5 32 22 23 7 8 12 6 7 24 9 25 11 10 14 15 16 17 13 26 13 27 28 18 29 20 30 21 31 19 33 19 34 35 22 36 22 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="43">1.9222 1.8369 1.4725 0.9946 1.4016 1.4654 1.4098 1.4305 1.4039 1.5714 1.4988 1.1127 1.5185 1.1053 1.3992 1.4212 1.4151 1.4221 1.4182 1.4144 1.4391 1.0897 1.3962 1.0878 1.0885 1.4107 1.0948 1.4063 1.097 1.4127 1.0955 1.413 1.0952 1.4134 1.0952 1.0951 1.4178 1.0941 1.4181 1.0941 1.1074 1.1074 1.0997</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">6 5 22 7 7 8 2 2 2 6 6 7 1 1 1 5 5 9 4 4 5 4 4 10 6 6 15 1 1 8 7 7 13 4 4 13 11 11 12 8 8 18 9 9 20 9 9 21 10 10 19 14 14 19 17 17 18 15 15 22 16 16 22 3 3 20 3 3 3 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">10 32 23 8 12 12 6 7 24 7 24 24 5 9 25 9 25 25 5 11 11 10 14 14 15 16 16 8 17 17 13 26 26 13 27 27 12 28 28 18 29 29 20 30 30 21 31 31 19 33 33 19 34 34 18 35 35 22 36 36 22 37 37 20 21 21 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">105.4973 108.2684 117.6177 126.9737 108.7384 124.2545 112.5017 108.0098 109.4032 114.8821 104.963 106.8102 113.6863 112.85 101.1167 112.305 106.1119 109.9034 123.6554 107.5772 128.6574 121.171 119.1628 119.6582 119.8011 122.0202 118.1291 122.3281 117.7567 119.4596 108.0327 125.1002 126.8596 108.3714 120.6538 130.9076 107.2727 126.9998 125.7263 120.5199 118.8461 120.6185 121.2777 119.5915 119.1296 121.3427 119.1568 119.4509 120.7304 118.7725 120.4856 119.9733 119.7057 120.312 119.6431 119.8974 120.4583 119.8135 121.5271 118.6577 119.5323 119.3596 121.1061 115.3355 124.7595 119.9028 111.3025 111.328 105.0927 109.632 109.7019 109.6876</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="105">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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">10 10 10 6 6 32 32 32 23 23 22 22 22 8 8 12 12 7 7 12 12 7 7 8 8 2 2 2 7 7 7 24 24 24 2 2 6 6 24 24 1 1 5 5 25 25 4 4 5 5 4 4 14 14 4 4 10 10 6 6 16 16 6 6 15 15 1 1 8 8 7 7 26 26 4 4 27 27 8 8 29 29 9 9 30 30 9 9 31 31 10 10 33 33 14 14 34 34 15 15 36 36 16 16 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">6 6 6 10 10 5 5 5 22 22 23 23 23 7 7 7 7 8 8 8 8 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 13 13 13 13 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">5 9 25 8 17 6 7 24 20 21 38 39 40 5 11 5 11 10 14 10 14 13 27 13 27 1 9 25 1 9 25 1 9 25 4 11 4 11 4 11 15 16 15 16 15 16 13 26 13 26 1 17 1 17 18 29 18 29 20 30 20 30 21 31 21 31 19 33 19 33 12 28 12 28 11 28 11 28 19 34 19 34 22 36 22 36 22 37 22 37 18 35 18 35 17 35 17 35 3 21 3 21 3 20 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">-32.1043 97.286 -145.3726 63.9074 -123.8863 49.237 177.0846 -67.0076 -179.3222 0.136 61.0608 -61.5805 179.742 -1.4369 -177.9164 176.519 0.0394 -47.574 133.4558 134.7682 -44.202 0.5131 177.8433 178.5373 -4.1325 81.4821 -48.1828 -168.2829 -42.645 -172.3099 67.59 -159.6416 70.6935 -49.4066 -51.0703 124.6307 75.3991 -108.9 -168.6603 7.0406 132.9325 -49.6797 -96.9721 80.4157 20.9028 -161.7094 -0.5594 178.4957 -176.8065 2.2486 -6.7793 -178.8574 172.1859 0.1078 177.8834 -3.5392 -1.1026 177.4747 177.1028 -3.2902 -0.3858 179.2211 -177.0921 5.4829 0.3376 -177.0874 -171.5236 7.2469 0.914 179.6846 0.8734 -178.7409 -178.1603 2.2254 -0.8461 178.7744 -177.8069 1.8137 1.0791 179.9938 -177.4729 1.4418 0.058 179.5777 -179.5508 -0.0311 0.0371 -179.4561 177.4546 -2.0386 -0.9425 179.4429 -179.692 0.6934 -0.0563 179.556 -178.9643 0.648 179.8139 0.3274 0.2805 -179.206 -179.8088 -0.3737 -0.3247</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.4406"
                                 y3="-0.2580"
                                 z3="-1.8224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.3788"
                                 y3="0.3825"
                                 z3="1.5952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.7956"
                                 y3="-0.1816"
                                 z3="0.2526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.8461"
                                 y3="0.6964"
                                 z3="0.0845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.4335"
                                 y3="1.3715"
                                 z3="0.5709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.3317"
                                 y3="0.9810"
                                 z3="-0.7014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.8798"
                                 y3="1.6685"
                                 z3="0.3141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.6238"
                                 y3="-0.7001"
                                 z3="-0.0555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.7984"
                                 y3="0.6692"
                                 z3="-0.4450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.5084"
                                 y3="-1.2119"
                                 z3="-0.7466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.5163"
                                 y3="2.8969"
                                 z3="0.3398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.0829"
                                 y3="1.3131"
                                 z3="0.0920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.9008"
                                 y3="2.6717"
                                 z3="0.2052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.5456"
                                 y3="-1.5776"
                                 z3="0.5408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.7857"
                                 y3="1.4857"
                                 z3="-0.9902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.1462"
                                 y3="-0.4321"
                                 z3="0.3331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.3266"
                                 y3="-2.6051"
                                 z3="-0.7893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.3393"
                                 y3="-2.9555"
                                 z3="0.4922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.2260"
                                 y3="-3.4685"
                                 z3="-0.1631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.1306"
                                 y3="1.1989"
                                 z3="-0.7555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.4910"
                                 y3="-0.7186"
                                 z3="0.5677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.4832"
                                 y3="0.0968"
                                 z3="0.0235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.0863"
                                 y3="-1.3232"
                                 z3="1.0574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.0295"
                                 y3="2.2741"
                                 z3="0.9937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.3094"
                                 y3="1.8800"
                                 z3="-1.3339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.0287"
                                 y3="3.8505"
                                 z3="0.4891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.9964"
                                 y3="0.7472"
                                 z3="-0.0361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.6865"
                                 y3="3.4139"
                                 z3="0.2078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.4107"
                                 y3="-1.2118"
                                 z3="1.0880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.5282"
                                 y3="2.3481"
                                 z3="-1.5988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.3980"
                                 y3="-1.1028"
                                 z3="0.7436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.4179"
                                 y3="0.5508"
                                 z3="2.1264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.4912"
                                 y3="-3.0416"
                                 z3="-1.3340">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.0454"
                                 y3="-3.6272"
                                 z3="0.9716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.0672"
                                 y3="-4.5420"
                                 z3="-0.2065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.8992"
                                 y3="1.8378"
                                 z3="-1.1818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.6949"
                                 y3="-1.5935"
                                 z3="1.1756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.7399"
                                 y3="-2.2480"
                                 z3="0.5837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.6983"
                                 y3="-1.2076"
                                 z3="2.0751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.1761"
                                 y3="-1.3936"
                                 z3="1.1370">
                              <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 a5" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 17 N 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2737999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H17NO2S/c1-22-14-10-8-13(9-11-14)19-18(21)16-6-4-12-20(16)15-5-2-3-7-17(15)23-19/h2-12,18-19,21H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,18,19,13,14,11,17,15,16,20,21,12,9,22,8,7,10,5,6,4,2,3,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40SOONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s4s5;s4;s6;s1s8;s7;s4;s11s12;s8;s9;s9;s10;s14;s17s18;s15;s16;s3s20s21;s3;s5;s6;s11;s12;s13;s14;s15;s16;s2;s17;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 3.477650 0.000000 6.572796 6.343816 0.000000 3.214588 2.910037 8.687814 0.000000 2.895377 1.424887 6.427684 2.552055 0.000000 1.840709 2.477374 5.667094 3.285886 1.535177 0.000000 3.216727 2.355422 7.895468 1.389759 1.498646 2.528760 0.000000 2.843194 2.989458 8.440975 1.420996 3.079175 3.460963 2.510061 0.000000 2.787481 2.997468 4.145855 4.674665 2.550815 1.521239 3.886385 4.645702 0.000000 1.790940 3.049940 7.443678 2.474223 3.092761 2.863009 3.091881 1.408430 3.816337 0.000000 4.351670 3.530884 8.864110 2.239676 2.591970 3.586903 1.383748 3.620252 4.918861 4.367879 0.000000 4.404501 4.104386 9.992231 1.382045 3.681151 4.497607 2.242607 2.490723 5.940763 3.702286 2.241442 0.000000 4.966617 4.424593 10.107608 2.242492 3.721079 4.646982 2.258918 3.614931 6.075660 4.659598 1.409139 1.375416 0.000000 4.119112 3.870707 9.449333 2.422516 4.287571 4.808633 3.655605 1.405452 5.880327 2.437482 4.595760 2.974266 4.277306 0.000000 3.760593 4.232659 3.658407 5.787499 3.579570 2.521952 4.847835 5.908813 1.392364 5.076976 5.645493 6.955474 6.895278 7.198134 0.000000 3.371650 2.938043 3.658873 5.124292 3.156640 2.521795 4.541096 4.793301 1.392575 3.889723 5.728978 6.473449 6.798245 5.809638 2.416204 0.000000 2.713148 3.938263 7.595041 3.737955 4.296640 3.951936 4.448278 2.418722 4.539296 1.405660 5.741277 4.870952 5.954843 2.783682 5.803966 4.247594 0.000000 4.586539 4.596021 9.549782 3.707538 5.212753 5.513343 4.852137 2.428733 6.357103 2.815486 5.911949 4.351327 5.662423 1.394105 7.709565 6.040163 2.411635 0.000000 4.030911 4.618871 8.678858 4.218083 5.213196 5.160392 5.170720 2.798904 5.778912 2.438784 6.391831 5.135840 6.375159 2.410876 7.095444 5.346220 1.395173 1.389973 0.000000 4.914947 5.150436 2.386267 7.045030 4.756063 3.805529 6.122865 7.051108 2.411669 6.132728 6.947242 8.257898 8.221646 8.265192 1.395025 2.789813 6.652262 8.638009 7.908345 0.000000 4.624090 4.152533 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7.405313 10.021224 9.813293 10.056157 2.460881 4.961118 5.716870 7.272422 10.700898 9.496514 0.000000 5.279576 4.547051 2.694129 7.015613 5.118650 4.632741 6.516142 6.499211 3.367917 5.560108 7.709816 8.373571 8.765173 7.268292 3.872829 2.111191 5.486313 7.197364 6.353330 3.422934 1.084697 2.192228 2.409528 5.331658 5.461172 7.928935 9.082169 9.811145 8.115055 4.959304 2.388129 4.029984 5.091023 8.005610 6.618584 4.333762 0.000000 6.924449 6.736553 2.093499 9.090549 7.156243 6.428573 8.571551 8.529716 5.010359 7.441845 9.731101 10.459952 10.830042 9.309768 5.014476 4.034225 7.207501 9.107184 8.093386 4.032917 2.719719 2.718677 1.095281 7.295626 7.085754 9.876831 11.163490 11.870477 10.215807 6.016848 4.493233 6.207809 6.567647 9.889629 8.175430 4.529628 2.227272 0.000000 7.333372 6.299989 2.093717 8.977443 6.820069 6.426455 8.294617 8.605484 5.008243 7.739414 9.345472 10.293614 10.520847 9.377668 5.013299 4.031548 7.714079 9.340179 8.539071 4.032521 2.717269 2.717902 1.095272 6.739952 7.084829 9.370502 11.074973 11.519077 10.157080 6.015819 4.502939 5.565719 7.300372 10.100092 8.753680 4.529947 2.229715 1.818911 0.000000 8.249955 7.774381 2.038845 10.291761 8.116173 7.474239 9.594944 9.896516 5.973067 8.888279 10.629512 11.626837 11.836073 10.739840 5.664888 5.183689 8.801947 10.650302 9.715707 4.424668 3.789418 3.273054 1.094969 8.034081 7.998336 10.613609 12.414868 12.833423 11.588330 6.564137 5.798773 7.101610 8.222483 11.442831 9.856775 4.582909 3.487148 1.760344 1.760261 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4618503 0.1503084 0.1272914</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-9.96379 -9.95375 -9.95073 -9.93395 -9.93160 -9.91979 -9.91056 -9.90747 -9.90736 -9.90632 -9.90624 -9.90545 -9.90267 -9.90230 -9.90118 -9.90081 -9.87993 -9.87952 -7.68257 -5.70605 -5.70071 -5.69103 -0.99564 -0.95811 -0.91602 -0.80050 -0.79347 -0.75388 -0.73530 -0.70709 -0.69534 -0.68729 -0.67180 -0.66219 -0.63754 -0.62021 -0.57793 -0.56668 -0.56030 -0.54770 -0.52673 -0.51954 -0.50263 -0.49194 -0.47754 -0.46215 -0.44846 -0.44213 -0.43295 -0.42923 -0.42006 -0.41119 -0.40577 -0.39631 -0.38587 -0.38331 -0.38064 -0.37594 -0.36843 -0.35324 -0.34874 -0.34178 -0.33916 -0.33372 -0.32979 -0.31959 -0.31720 -0.31098 -0.29139 -0.28704 -0.28070 -0.27828 -0.24823 -0.23922 -0.23523 -0.22326 -0.20303 -0.19870 -0.18543 -0.17794</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="187">-0.05080 -0.04326 -0.04129 -0.02305 0.00539 0.03022 0.03437 0.04813 0.05112 0.05764 0.08693 0.09160 0.10037 0.10836 0.11083 0.11395 0.11771 0.12950 0.13279 0.13533 0.14152 0.14619 0.15010 0.15666 0.16138 0.16407 0.17490 0.17548 0.17612 0.18168 0.18757 0.20112 0.20764 0.21004 0.21282 0.21955 0.22347 0.22565 0.24103 0.24580 0.25420 0.26282 0.26639 0.26870 0.28474 0.28916 0.29320 0.29553 0.30106 0.30987 0.31361 0.32417 0.32990 0.33357 0.34001 0.34067 0.34726 0.34923 0.35378 0.36308 0.36884 0.37016 0.37484 0.37664 0.38476 0.38919 0.39326 0.39429 0.40142 0.40895 0.41558 0.42136 0.42493 0.42857 0.42900 0.43688 0.43904 0.44482 0.44632 0.45286 0.45861 0.46853 0.47137 0.48577 0.48812 0.49566 0.50269 0.51095 0.52293 0.53067 0.54935 0.55971 0.57920 0.58257 0.59951 0.61090 0.61906 0.63228 0.63919 0.64268 0.65127 0.65746 0.66410 0.67339 0.68156 0.68610 0.69921 0.70961 0.72323 0.74968 0.75933 0.76783 0.77421 0.79099 0.80339 0.81992 0.85474 0.85870 0.86862 0.87315 0.89372 0.90882 0.91341 0.92626 0.93505 0.95563 0.96528 0.98136 0.98825 1.00159 1.00452 1.03320 1.03509 1.04408 1.06090 1.06722 1.07384 1.09404 1.10496 1.12345 1.13682 1.14392 1.16525 1.17761 1.18579 1.19680 1.21630 1.24683 1.26252 1.29748 1.31604 1.33157 1.39320 1.40623 1.43642 1.48299 1.51327 1.57717 1.76907 1.81059 5.16546 5.20141 5.29239 7.59613 22.28993 22.31823 22.44855 22.49065 22.51907 22.54703 22.55161 22.58157 22.58194 22.59572 22.65116 22.66904 22.68863 22.69477 22.70743 22.74311 22.78117 22.80040 22.82062 31.55473 41.53289 41.56809 191.87397</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="272">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="272">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="272">-88.07939 -18.79463 -18.76262 -14.04932 -9.96861 -9.96379 -9.95375 -9.95073 -9.93395 -9.93160 -9.91979 -9.91056 -9.90747 -9.90736 -9.90632 -9.90624 -9.90545 -9.90267 -9.90230 -9.90118 -9.90081 -9.87993 -9.87952 -7.68257 -5.70605 -5.70071 -5.69103 -0.99564 -0.95811 -0.91602 -0.80050 -0.79347 -0.75388 -0.73530 -0.70709 -0.69534 -0.68729 -0.67180 -0.66219 -0.63754 -0.62021 -0.57793 -0.56668 -0.56030 -0.54770 -0.52673 -0.51954 -0.50263 -0.49194 -0.47754 -0.46215 -0.44846 -0.44213 -0.43295 -0.42923 -0.42006 -0.41119 -0.40577 -0.39631 -0.38587 -0.38331 -0.38064 -0.37594 -0.36843 -0.35324 -0.34874 -0.34178 -0.33916 -0.33372 -0.32979 -0.31959 -0.31720 -0.31098 -0.29139 -0.28704 -0.28070 -0.27828 -0.24823 -0.23922 -0.23523 -0.22326 -0.20303 -0.19870 -0.18543 -0.17794 -0.05080 -0.04326 -0.04129 -0.02305 0.00539 0.03022 0.03437 0.04813 0.05112 0.05764 0.08693 0.09160 0.10037 0.10836 0.11083 0.11395 0.11771 0.12950 0.13279 0.13533 0.14152 0.14619 0.15010 0.15666 0.16138 0.16407 0.17490 0.17548 0.17612 0.18168 0.18757 0.20112 0.20764 0.21004 0.21282 0.21955 0.22347 0.22565 0.24103 0.24580 0.25420 0.26282 0.26639 0.26870 0.28474 0.28916 0.29320 0.29553 0.30106 0.30987 0.31361 0.32417 0.32990 0.33357 0.34001 0.34067 0.34726 0.34923 0.35378 0.36308 0.36884 0.37016 0.37484 0.37664 0.38476 0.38919 0.39326 0.39429 0.40142 0.40895 0.41558 0.42136 0.42493 0.42857 0.42900 0.43688 0.43904 0.44482 0.44632 0.45286 0.45861 0.46853 0.47137 0.48577 0.48812 0.49566 0.50269 0.51095 0.52293 0.53067 0.54935 0.55971 0.57920 0.58257 0.59951 0.61090 0.61906 0.63228 0.63919 0.64268 0.65127 0.65746 0.66410 0.67339 0.68156 0.68610 0.69921 0.70961 0.72323 0.74968 0.75933 0.76783 0.77421 0.79099 0.80339 0.81992 0.85474 0.85870 0.86862 0.87315 0.89372 0.90882 0.91341 0.92626 0.93505 0.95563 0.96528 0.98136 0.98825 1.00159 1.00452 1.03320 1.03509 1.04408 1.06090 1.06722 1.07384 1.09404 1.10496 1.12345 1.13682 1.14392 1.16525 1.17761 1.18579 1.19680 1.21630 1.24683 1.26252 1.29748 1.31604 1.33157 1.39320 1.40623 1.43642 1.48299 1.51327 1.57717 1.76907 1.81059 5.16546 5.20141 5.29239 7.59613 22.28993 22.31823 22.44855 22.49065 22.51907 22.54703 22.55161 22.58157 22.58194 22.59572 22.65116 22.66904 22.68863 22.69477 22.70743 22.74311 22.78117 22.80040 22.82062 31.55473 41.53289 41.56809 191.87397</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="272">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
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                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2377</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-129.0924 -125.5813 -144.3332</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.2918 5.0163 -4.2061</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.9099 7.4210 -11.3309 -2.2918 5.0163 -4.2061</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-24.3968 -8.2435 43.3875 5.7858 -65.7939 63.2833 27.9905 3.5529 11.0916 -13.7784</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7696.6811 -2241.4198 -784.8951 -279.5739 132.3581 68.3955 4.4232 -7.6961 -0.0663 -1615.5057 -1502.2424 -552.8936 -153.3401 -48.4817 32.2456</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.582604"
                                 y3="-0.206445"
                                 z3="-1.90987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.325121"
                                 y3="0.565373"
                                 z3="1.558471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.792327"
                                 y3="-0.163103"
                                 z3="0.504058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.876482"
                                 y3="0.714256"
                                 z3="0.067275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.474468"
                                 y3="1.525628"
                                 z3="0.452202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.327823"
                                 y3="1.096574"
                                 z3="-0.828998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.939209"
                                 y3="1.754487"
                                 z3="0.231791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-2.608473"
                                 y3="-0.690802"
                                 z3="0.051637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.758098"
                                 y3="0.7005"
                                 z3="-0.507579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.55254"
                                 y3="-1.229586"
                                 z3="-0.732324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.644529"
                                 y3="2.962922"
                                 z3="0.230266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.159166"
                                 y3="1.275236"
                                 z3="-0.036923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.040462"
                                 y3="2.66377"
                                 z3="0.04855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.426041"
                                 y3="-1.557283"
                                 z3="0.815339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.806643"
                                 y3="1.647792"
                                 z3="-0.667175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="2.08664"
                                 y3="-0.580678"
                                 z3="0.00434">
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                                 x3="-3.215447"
                                 y3="-2.951845"
                                 z3="0.78597">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.166674"
                                 y3="-3.491352"
                                 z3="0.007068">
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                                 x3="4.133163"
                                 y3="1.33372"
                                 z3="-0.321778">
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                              </property>
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                                 id="a21"
                                 x3="3.41397"
                                 y3="-0.913462"
                                 z3="0.355479">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.441918"
                                 y3="0.05017"
                                 z3="0.195277">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.169848"
                                 y3="-1.478563"
                                 z3="1.027904">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.037169"
                                 y3="2.504339"
                                 z3="0.750659">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="0.322366"
                                 y3="1.973213"
                                 z3="-1.502205">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-2.199056"
                                 y3="3.94858"
                                 z3="0.362208">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="-5.028791"
                                 y3="0.643621"
                                 z3="-0.204724">
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                                 x3="-4.859988"
                                 y3="3.377077"
                                 z3="-0.018371">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-4.208781"
                                 y3="-1.124721"
                                 z3="1.446902">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.581582"
                                 y3="2.641713"
                                 z3="-1.0732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.300752"
                                 y3="-1.339233"
                                 z3="0.08899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.643773"
                                 y3="0.374249"
                                 z3="1.676768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.521382"
                                 y3="-3.030651"
                                 z3="-1.352013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.856096"
                                 y3="-3.610166"
                                 z3="1.382408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.991509"
                                 y3="-4.572145"
                                 z3="-0.015813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.944126"
                                 y3="2.057046"
                                 z3="-0.449246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.632464"
                                 y3="-1.914608"
                                 z3="0.739054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.944023"
                                 y3="-2.281554"
                                 z3="0.299579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.659124"
                                 y3="-1.691844"
                                 z3="1.987113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.255782"
                                 y3="-1.420844"
                                 z3="1.191222">
                              <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 a5" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 17 N 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2737999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H17NO2S/c1-22-14-10-8-13(9-11-14)19-18(21)16-6-4-12-20(16)15-5-2-3-7-17(15)23-19/h2-12,18-19,21H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,18,19,13,14,11,17,15,16,20,21,12,9,22,8,7,10,5,6,4,2,3,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40SOONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s4s5;s4;s6;s1s8;s7;s4;s11s12;s8;s9;s9;s10;s14;s17s18;s15;s16;s3s20s21;s3;s5;s6;s11;s12;s13;s14;s15;s16;s2;s17;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 3.562498 0.000000 6.816793 6.250251 0.000000 3.165229 2.958931 8.724035 0.000000 2.931067 1.472489 6.490549 2.564403 0.000000 1.922244 2.531505 5.764081 3.349186 1.571379 0.000000 3.205050 2.404028 7.970441 1.409833 1.498807 2.587965 0.000000 2.861164 3.010352 8.429507 1.430476 3.102739 3.548531 2.541616 0.000000 2.875388 2.937112 4.247849 4.670116 2.566392 1.518510 3.915053 4.616859 0.000000 1.836902 3.158508 7.524168 2.484089 3.186933 2.992680 3.159703 1.421223 3.838759 0.000000 4.344722 3.590546 9.001530 2.266466 2.612324 3.666085 1.399212 3.658266 5.004608 4.438034 0.000000 4.300594 4.212967 10.069444 1.403864 3.725445 4.559866 2.286941 2.505554 5.963712 3.681333 2.283375 0.000000 4.902074 4.526245 10.241213 2.270640 3.764919 4.723147 2.296876 3.647432 6.147114 4.685908 1.439147 1.396217 0.000000 4.163733 3.830616 9.328395 2.453875 4.283455 4.882448 3.676822 1.415079 5.807151 2.452071 4.624427 3.047456 4.333909 0.000000 4.058260 3.991625 3.683128 5.805929 3.468951 2.544518 4.831422 5.942154 1.422068 5.223603 5.678930 7.004178 6.958974 7.163568 0.000000 3.305921 3.089555 3.762473 5.129659 3.346099 2.569253 4.659635 4.696643 1.418245 3.769269 5.915413 6.515844 6.933238 5.656954 2.436270 0.000000 2.791867 4.061231 7.643054 3.767266 4.405258 4.079011 4.528500 2.448973 4.549021 1.414356 5.822734 4.868103 5.994539 2.817036 5.952519 4.055701 0.000000 4.662257 4.617528 9.433798 3.751228 5.260430 5.617169 4.907694 2.453564 6.304685 2.834899 5.968184 4.408625 5.723597 1.410679 7.715818 5.860504 2.443319 0.000000 4.120018 4.717540 8.641177 4.265511 5.313359 5.288723 5.255575 2.835533 5.765442 2.457528 6.475787 5.166461 6.434153 2.445389 7.183264 5.153903 1.413005 1.413393 0.000000 5.208897 4.899183 2.382291 7.047711 4.676125 3.846313 6.112053 7.048957 2.465040 6.250305 6.992580 8.297427 8.289411 8.172668 1.406270 2.821264 6.764821 8.578767 7.942129 0.000000 4.648041 4.197016 2.498339 6.504023 4.591129 3.868789 5.982456 6.034212 2.468128 5.094063 7.193570 7.892831 8.274017 6.885618 2.823949 1.412745 5.166068 6.949065 6.157150 2.454739 0.000000 5.453743 4.984816 1.401584 7.349583 5.139439 4.366906 6.604908 7.090676 2.849530 6.199334 7.661793 8.690992 8.877117 8.054388 2.443428 2.445763 6.435378 8.245984 7.500086 1.417807 1.418072 0.000000 7.472911 6.829626 1.465391 9.357742 7.314610 6.648959 8.766026 8.867501 5.154566 7.924372 9.902336 10.742709 11.062029 9.598565 4.894745 4.304238 7.795234 9.503307 8.636609 3.725407 2.892465 2.452761 0.000000 3.837221 2.120157 6.415534 3.425363 1.112737 2.147170 2.109327 4.160429 2.839011 4.293924 2.698043 4.372853 4.067522 5.290124 3.291077 3.819017 5.498835 6.314479 6.405937 4.462302 4.873181 5.137471 7.380205 0.000000 2.395010 3.430596 6.205595 3.779004 2.157541 1.105321 2.858199 4.254553 2.161113 3.790239 3.575394 4.766377 4.681450 5.646766 2.640986 3.450319 4.948798 6.481363 6.191502 4.040363 4.619730 4.852860 7.246327 2.342382 0.000000 5.003948 4.048304 8.988229 3.317642 2.975399 3.992246 2.213272 4.667756 5.192844 5.331921 1.089668 3.338878 2.267134 5.659094 5.604487 6.245754 6.723131 6.987739 7.448474 6.884935 7.426006 7.702467 9.996778 2.628780 3.706167 0.000000 4.837222 5.023892 10.874271 2.170577 4.685226 5.411858 3.312112 2.775670 6.793881 3.983915 3.354561 1.087816 2.263171 2.907458 7.913043 7.223017 4.962699 4.146934 5.033345 9.188653 8.603403 9.497711 11.464403 5.412146 5.664464 4.387661 0.000000 5.891979 5.563913 11.237331 3.321483 4.783522 5.724613 3.350571 4.649932 7.155589 5.715792 2.267510 2.215678 1.088535 5.205688 7.885975 7.994997 6.999743 6.588379 7.377662 9.227358 9.327747 9.881265 12.096661 4.961115 5.570403 2.748093 2.744996 0.000000 5.025964 4.236942 10.091373 2.657109 4.686029 5.540275 3.862291 2.167034 6.538737 3.437388 4.542677 2.822055 4.041829 1.094834 7.834048 6.481458 3.911240 2.182183 3.441549 8.874694 7.703387 8.819383 10.393107 5.572897 6.231029 5.563627 2.554862 4.778837 0.000000 4.338674 4.436868 4.545726 5.899681 3.593319 2.743450 4.788290 6.269576 2.183200 5.673986 5.395779 6.955488 6.716419 7.568995 1.096991 3.433637 6.573466 8.267403 7.831182 2.163998 3.920876 3.433071 5.853799 3.194243 2.394785 5.159728 7.916085 7.551846 8.163698 0.000000 2.970805 2.903508 4.661524 4.654736 3.389802 2.778929 4.482058 3.962814 2.173838 2.971171 5.838984 6.054916 6.674896 4.787244 3.429549 1.095532 3.048330 4.845859 4.081835 3.916116 2.172093 3.436373 4.960752 4.123213 3.802820 6.346989 6.639359 7.759499 5.678458 4.340408 0.000000 3.834733 0.994625 5.307693 3.885649 2.018836 2.626869 3.265702 3.788468 2.473769 3.633153 4.427926 5.178488 5.462148 4.586530 3.434237 2.406401 4.331643 5.172040 5.062547 4.134080 3.328362 4.089712 5.864421 2.420464 3.572934 4.752430 5.982521 6.494756 5.083997 4.056947 2.426660 0.000000 2.879426 4.630424 7.178493 4.645988 4.900721 4.246019 5.236050 3.435269 4.453155 2.165903 6.552425 5.788229 6.839000 3.912195 5.782091 3.826727 1.095228 3.440228 2.183193 6.463274 4.783829 6.043171 7.269493 5.940691 5.076724 7.379892 5.927333 7.852457 5.006336 6.471618 2.873597 4.703663 0.000000 5.756750 5.471190 10.283279 4.624916 6.219090 6.674497 5.811875 3.442412 7.326192 3.930092 6.782390 5.096421 6.416809 2.172751 8.731495 6.811240 3.438972 1.095243 2.181702 9.548536 7.821807 9.146824 10.256167 7.236746 7.546832 7.805206 4.689233 7.196635 2.511172 9.303747 5.781276 6.017561 4.351232 0.000000 4.963044 5.625772 8.960916 5.360608 6.301054 6.178588 6.331692 3.930651 6.488619 3.446561 7.567313 6.236269 7.520693 3.440653 7.882522 5.706445 2.176818 2.183175 1.095135 8.513781 6.537815 7.924603 8.790184 7.381298 7.099655 8.531632 6.038624 8.450936 4.352076 8.606450 4.615375 5.854601 2.514539 2.521332 0.000000 6.148297 5.832751 2.560721 7.951842 5.518712 4.730430 6.923558 8.052534 3.463292 7.286203 7.672681 9.146101 9.018800 9.204469 2.187194 3.915170 7.839138 9.653672 9.030859 1.094125 3.436986 2.166835 4.023046 5.143262 4.740930 7.433802 10.075547 9.901959 9.873942 2.512523 5.009848 5.083776 7.521398 10.626202 9.604013 0.000000 5.263214 4.741754 2.790699 7.051850 5.365110 4.737790 6.690525 6.396838 3.450526 5.433091 7.965539 8.454984 8.961704 7.067956 3.917927 2.169964 5.231608 6.926179 6.054084 3.453650 1.094149 2.193459 2.590730 5.743991 5.576302 8.278020 9.080341 10.034808 7.912654 5.014846 2.488076 3.879491 4.782526 7.705022 6.265892 4.348166 0.000000 7.196151 6.999426 2.133696 9.318269 7.464245 6.650348 8.856611 8.702709 5.202510 7.640021 10.063426 10.716269 11.144917 9.412155 5.120305 4.226055 7.360906 9.196834 8.205643 4.090905 2.876798 2.775632 1.107361 7.673519 7.276846 10.253205 11.367216 12.200321 10.282705 6.117932 4.742602 6.086262 6.714935 9.948872 8.265527 4.514862 2.381405 0.000000 7.506801 6.410145 2.134067 9.073680 7.094296 6.642930 8.526020 8.549931 5.211986 7.721213 9.680084 10.454622 10.807931 9.161408 5.131770 4.234232 7.564896 9.043692 8.270546 4.100436 2.882503 2.779727 1.107433 7.182237 7.354521 9.808450 11.157512 11.847685 9.898939 6.133229 4.766824 5.433121 7.151281 9.725485 8.416652 4.527830 2.390528 1.810164 0.000000 8.516562 7.845383 2.048368 10.415599 8.305698 7.642990 9.775025 9.956664 6.132745 9.017935 10.870005 11.793144 12.066272 10.689306 5.715331 5.369786 8.887313 10.590318 9.719666 4.430298 3.964268 3.327706 1.099663 8.293871 8.175967 10.904676 12.534808 13.087210 11.471236 6.593947 6.056729 6.868536 8.339293 11.327115 9.843781 4.486715 3.684656 1.804595 1.804495 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4438806 0.1495508 0.1251290</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= 262 262 262 262 262 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 15576 NPrTT= 79139 LenC2= 13444 LenP2D= 42141.</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= 272 RedAO= T EigKep= 5.90D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 261 261 262 262 262 MxSgAt= 40 MxSgA2= 40.</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">-1335.74071003609</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.81716373701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076453700927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.04258042693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.225416689916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.05455697783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011976550898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.10747882240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052921844574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.11024633272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002767510317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.11034858197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102249257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.11038914473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040562755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.11039538535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006240618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.11043186987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036484525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.11043245993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000590059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.11043232746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000132467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.11043263602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000308552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.11043264828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.11043264889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.11043264896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.11043264902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</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">-1336.11043265</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">1.331865937716e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.163936881320e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.479759862806e+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=699679674.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      243846 IEndB=      243846 NGot=   939524096 MDV=   250017495</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   250017495 LenY=   249943070</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=  37128 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">6.79372362e-01 -5.43864300e-01 9.30175065e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">16 8 8 7 6 6 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005232876 -0.004250008 -0.015223216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007023126 -0.026313557 0.017445773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030490830 0.015426258 -0.010154591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006310035 -0.010123091 0.003674687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015763338 0.008317002 -0.011786922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027065694 0.024099514 -0.001583317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016997301 0.006509113 -0.007710738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006400699 0.006216132 0.007973257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034275455 0.002858873 -0.001696702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002460642 -0.011813342 -0.002227854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014325061 0.013525897 0.007176734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021267372 -0.011150481 -0.008566811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017859410 0.012308026 0.001027720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003054629 -0.001197889 0.005040318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008909380 0.004479993 -0.001841256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005346623 -0.009101974 0.005024398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004422394 -0.004563408 -0.002143629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010194002 -0.003729880 0.004459004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003967443 -0.012241959 -0.003260246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009220166 0.012970978 -0.008548708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017335501 -0.010587637 0.007272169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008833780 -0.007268658 0.005607584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017050869 -0.008832042 0.006437227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002085502 0.011336975 -0.008410519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001354585 0.005843754 -0.001250738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003040360 0.004750346 0.001530301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002566298 -0.002300849 -0.002445923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003886251 0.003522477 -0.000301952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001870394 0.006561022 0.002167777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002822037 0.004481367 -0.003622744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007073333 -0.001650069 -0.000516204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012574748 -0.003156374 0.010526012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005248300 0.002848578 -0.002421061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004569092 -0.003278779 0.003005166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001789851 -0.006172057 -0.000262834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006175687 0.001252912 -0.000987396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005765225 -0.003182140 0.002234218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006001998 -0.006988854 -0.000032114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006244058 -0.002531970 0.006439924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005303408 0.003125802 -0.002046794</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034275455</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009628198</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">-1336.13613862060</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.13617706834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000038447744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.13617407291</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002995430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.13617786090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003787986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.13617248699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005373904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.13617296215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000475158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.13617276997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000192183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.13617318159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000411616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.13617319511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.13617319529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.13617319540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.13617319542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1336.13617320</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">1.330378069092e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.115284496604e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.456250096627e+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=699679674.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      243846 IEndB=      243846 NGot=   939524096 MDV=   250017495</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   250017495 LenY=   249943070</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=  37128 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="272">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
                     <array dataType="xsd:string" dictRef="x:label" size="272">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="272">-88.082922 -18.800637 -18.757918 -14.050652 -9.973990 -9.970814 -9.957827 -9.957526 -9.946633 -9.941062 -9.926358 -9.922397 -9.917852 -9.917481 -9.916916 -9.916438 -9.914870 -9.914386 -9.913649 -9.912942 -9.912660 -9.887338 -9.886630 -7.683909 -5.707500 -5.702464 -5.692577 -0.976416 -0.931312 -0.903452 -0.793708 -0.789612 -0.743983 -0.729138 -0.703351 -0.693402 -0.686344 -0.667322 -0.659083 -0.634796 -0.617670 -0.575940 -0.565157 -0.561639 -0.546057 -0.525355 -0.515826 -0.501960 -0.486981 -0.464207 -0.454937 -0.446524 -0.441584 -0.426815 -0.420446 -0.419770 -0.411338 -0.407381 -0.397500 -0.387006 -0.382414 -0.381717 -0.375598 -0.363201 -0.358709 -0.346355 -0.345396 -0.338145 -0.333367 -0.328343 -0.322491 -0.319545 -0.311284 -0.290943 -0.287626 -0.282475 -0.278916 -0.248309 -0.239086 -0.238360 -0.218596 -0.205873 -0.199878 -0.191101 -0.180707 -0.058799 -0.051111 -0.048114 -0.036687 -0.004004 0.017692 0.019594 0.035943 0.037264 0.063429 0.080374 0.084008 0.088404 0.094523 0.102467 0.109834 0.117976 0.123282 0.126836 0.128428 0.133441 0.135608 0.137119 0.145971 0.153192 0.157019 0.161580 0.162085 0.163797 0.170401 0.181889 0.184290 0.194043 0.197724 0.200372 0.207893 0.217679 0.224934 0.229195 0.238190 0.242416 0.257342 0.261270 0.264913 0.274342 0.281664 0.286350 0.287709 0.294174 0.297221 0.305270 0.318139 0.322131 0.327723 0.330332 0.336086 0.340282 0.345973 0.352583 0.353775 0.359917 0.364945 0.366007 0.372724 0.378312 0.380161 0.384049 0.386588 0.394080 0.400877 0.404467 0.406899 0.416310 0.418879 0.423240 0.425864 0.428924 0.436385 0.440070 0.447710 0.450005 0.455707 0.466841 0.472745 0.476648 0.481839 0.490427 0.502103 0.519240 0.528080 0.536243 0.547812 0.559537 0.569731 0.589241 0.598642 0.599890 0.613232 0.620604 0.623302 0.627765 0.638399 0.643954 0.653278 0.661872 0.672083 0.694981 0.707771 0.714178 0.727442 0.749680 0.763529 0.768545 0.782400 0.790948 0.824221 0.845786 0.851642 0.856277 0.877434 0.887923 0.905754 0.906693 0.917689 0.933590 0.949236 0.960405 0.969199 0.984663 1.003909 1.012834 1.026046 1.029028 1.041456 1.050288 1.056210 1.073108 1.085879 1.096990 1.108753 1.118493 1.127293 1.148274 1.167558 1.176157 1.182764 1.209273 1.223084 1.244151 1.278354 1.299735 1.337499 1.389207 1.392823 1.416040 1.468380 1.500226 1.577510 1.750893 1.781361 5.165957 5.199169 5.283412 7.580469 22.286945 22.305699 22.438331 22.479198 22.505072 22.530694 22.540711 22.569201 22.574214 22.587052 22.629555 22.654408 22.669489 22.680767 22.686587 22.715118 22.755357 22.775803 22.785627 31.553016 41.534521 41.551859 191.849222</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="272">121.095911 29.116445 29.117738 22.044389 15.957118 15.959231 15.958319 15.955436 15.956995 15.954798 15.954860 15.954685 15.954891 15.955950 15.954591 15.953945 15.954739 15.955605 15.954418 15.956012 15.954455 15.955202 15.956051 18.392971 17.452358 17.460728 17.473321 2.540478 2.405916 1.936179 1.543244 1.531762 1.684194 1.611525 1.711331 1.615803 1.661662 1.734192 1.697041 1.828011 1.785815 1.665978 1.536271 1.509884 1.588653 1.483419 1.455059 1.479657 1.449606 1.512605 1.400065 1.344455 1.339745 1.413154 1.278283 1.237596 1.297252 1.238822 1.313096 1.269854 1.396368 1.321581 1.451910 1.363531 1.405056 1.397177 1.242418 1.363209 1.230958 1.404642 1.457615 1.523298 1.582556 1.631532 2.048136 1.964288 1.712030 1.365997 1.319450 1.203614 1.971178 1.786851 1.547379 1.606525 1.479963 1.577411 1.400932 1.432522 1.652711 1.845468 2.231028 1.945307 1.740589 1.678608 1.528093 1.261043 1.417307 1.470289 1.616811 1.491783 1.423275 1.343759 1.468227 1.273064 1.508003 1.264552 1.468599 1.256835 1.306723 1.567081 1.431809 1.221339 1.422363 1.467466 1.516241 1.444278 1.667123 1.571762 1.548188 1.474338 1.338256 1.633203 1.144541 1.392749 1.472187 1.315767 1.496904 1.406098 1.428891 1.585299 1.861506 1.482030 1.876065 1.668941 1.339750 1.565575 1.725614 1.694633 1.557551 1.935356 1.657855 1.763013 1.516578 1.555838 1.862029 1.657514 1.680800 1.528576 1.805237 1.694311 1.976853 1.940767 1.734807 1.637825 1.843259 1.731909 1.876205 1.897765 1.897210 2.072903 2.304816 1.840543 1.816357 2.038364 2.018811 2.137863 1.874548 1.938949 2.075463 1.801641 2.125966 1.980722 1.935944 2.006807 2.204751 2.081961 2.108225 2.200994 2.012640 2.109599 2.516630 2.597881 3.035355 2.944902 2.775893 2.336865 2.388290 2.285193 2.219113 2.557935 2.562295 2.339450 2.413789 2.511040 2.526041 2.530864 2.355570 2.473325 2.632730 2.448000 2.334094 2.746006 2.865484 2.570318 2.685112 2.788913 2.782105 2.904328 2.782771 2.931946 2.886512 2.982529 2.861535 2.991644 2.828748 2.965439 2.822645 2.818093 2.665289 2.972429 2.878727 2.913912 2.829062 2.925373 2.901066 2.928957 2.735022 2.879350 2.866190 2.983555 2.769639 2.683523 3.057334 2.697146 2.771520 2.745608 3.157375 2.835341 3.020940 2.961784 2.997471 3.100639 4.164672 4.961766 5.376696 13.887294 13.833045 13.870696 29.831284 57.408953 57.406971 57.405265 57.407577 57.391030 57.409130 57.407725 57.407933 57.405705 57.406284 57.401651 57.394332 57.390026 57.389340 57.395541 57.398191 57.386404 57.382753 57.384721 80.071408 105.847224 105.841553 495.407845</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.330378069092D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4835.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T14:16:17.000+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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">S O O N C C 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">0.277002 -0.414171 -0.234155 -0.249441 -0.291550 -0.773498 0.465948 0.559114 0.640500 -0.377140 -0.497405 -0.242514 -0.308329 -0.368670 -0.476064 -0.413941 -0.260387 -0.243466 -0.242140 -0.351312 -0.397088 0.335832 -0.564846 0.255893 0.312661 0.252962 0.254271 0.246882 0.258073 0.246649 0.297830 0.366915 0.257642 0.235959 0.235408 0.253512 0.253813 0.225027 0.222581 0.251645</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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                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">S O O N C C 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">0.225447 -0.433316 -0.262994 -0.279144 -0.217802 -0.752930 0.482639 0.534583 0.586798 -0.363665 -0.482057 -0.237911 -0.293722 -0.356436 -0.425229 -0.383688 -0.254686 -0.231115 -0.244670 -0.348980 -0.367739 0.318220 -0.537711 0.224466 0.299243 0.248684 0.257415 0.241900 0.261511 0.237360 0.287163 0.359791 0.255429 0.231745 0.231664 0.253075 0.243518 0.222998 0.222357 0.247788</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.97450939e-01 -8.35025173e-01 4.70361165e-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">2.2811 -2.1224 1.1955</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3373</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-125.4919 -122.5715 -150.1356</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.8852 2.7538 -6.3242</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.2411 10.1615 -17.4026 -3.8852 2.7538 -6.3242</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">15.2114 -10.4118 29.7718 17.6362 -72.7813 55.3995 18.9668 -8.0810 9.7169 -8.5327</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7573.4114 -2338.3750 -804.9161 -300.6044 50.2848 121.8226 28.2546 -72.2167 34.8532 -1607.3576 -1531.3886 -581.4858 -141.5046 -62.2695 49.2117</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">-1336.1361732</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.053E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.183E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.3835914,7.5548007,-12.9383921,-2.8885622,2.0473463,-4.7018573</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H17N1O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8974509 -0.8350252 0.4703612</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.58260354"
                        y3="-0.20644504"
                        z3="-1.90987033">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000007526 -0.000000488 0.000027125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000019072 0.000033877 -0.000064424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000039172 0.000021904 -0.000024134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000029725 -0.000051406 0.000062241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000008050 -0.000008438 0.000144516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000105213 0.000006709 -0.000079860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000028928 -0.000054377 0.000016564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000036964 0.000052784 -0.000070220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000048249 -0.000040867 0.000045726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000066942 0.000000231 0.000058842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000855 0.000011610 -0.000055904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000020199 0.000034152 -0.000024277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000024310 -0.000017231 0.000047309</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000017468 -0.000057439 0.000007069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000008811 0.000023905 -0.000000207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004475 0.000012969 0.000009314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000021463 -0.000011701 -0.000027202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000006417 0.000031091 -0.000008515</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000007869 0.000013844 -0.000012129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001712 -0.000010477 0.000007363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000016187 -0.000004359 -0.000001662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000085740 0.000037400 0.000002334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000009716 -0.000069119 0.000026117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000018657 -0.000008161 -0.000004827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000010327 0.000012155 -0.000011592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000006000 0.000000098 0.000004899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000010963 -0.000006816 -0.000013852</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000005113 0.000001759 0.000021221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000427 -0.000004726 -0.000000935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000004494 -0.000004585 0.000002895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000025413 -0.000001294 -0.000017580</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000041848 0.000030609 -0.000041738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000006230 0.000003481 0.000004094</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003881 -0.000000011 -0.000003421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000004229 0.000001185 -0.000006601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000001616 -0.000002835 0.000009825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000009225 0.000003868 -0.000017016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000016214 0.000014873 -0.000002359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000011751 0.000010335 -0.000010458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000000163 -0.000004510 0.000001461</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.3251211"
                        y3="0.56537315"
                        z3="1.5584707"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.79232708"
                        y3="-0.16310256"
                        z3="0.5040584"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.87648216"
                        y3="0.71425567"
                        z3="0.0672751"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.47446822"
                        y3="1.52562775"
                        z3="0.45220184"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.32782349"
                        y3="1.09657392"
                        z3="-0.82899824"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.93920905"
                        y3="1.75448743"
                        z3="0.23179104"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.60847288"
                        y3="-0.69080248"
                        z3="0.05163706"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.75809849"
                        y3="0.70050021"
                        z3="-0.50757917"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.55254041"
                        y3="-1.22958583"
                        z3="-0.73232373"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.6445292"
                        y3="2.96292215"
                        z3="0.2302663"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.15916628"
                        y3="1.27523621"
                        z3="-0.03692302"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.04046246"
                        y3="2.66376951"
                        z3="0.04854954"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.42604113"
                        y3="-1.55728292"
                        z3="0.81533941"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.80664288"
                        y3="1.64779161"
                        z3="-0.66717475"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.0866403"
                        y3="-0.58067799"
                        z3="0.00434012"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.33493479"
                        y3="-2.62708184"
                        z3="-0.73981244"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.21544692"
                        y3="-2.95184502"
                        z3="0.78597013"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.16667441"
                        y3="-3.49135171"
                        z3="0.00706793"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.13316346"
                        y3="1.33372006"
                        z3="-0.32177832"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.41397027"
                        y3="-0.91346188"
                        z3="0.35547897"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.44191766"
                        y3="0.05017028"
                        z3="0.19527744"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.16984751"
                        y3="-1.47856287"
                        z3="1.02790437"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.03716877"
                        y3="2.50433921"
                        z3="0.75065895"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.32236581"
                        y3="1.97321346"
                        z3="-1.50220472"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.19905599"
                        y3="3.94858023"
                        z3="0.36220788"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.02879088"
                        y3="0.64362053"
                        z3="-0.20472437"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.85998795"
                        y3="3.37707689"
                        z3="-0.01837108"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.20878052"
                        y3="-1.12472137"
                        z3="1.44690217"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.5815819"
                        y3="2.64171347"
                        z3="-1.07319984"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.30075199"
                        y3="-1.33923265"
                        z3="0.0889903"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.64377292"
                        y3="0.37424889"
                        z3="1.67676789"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.521382"
                        y3="-3.03065098"
                        z3="-1.35201276"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.85609648"
                        y3="-3.61016636"
                        z3="1.38240803"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.99150861"
                        y3="-4.57214536"
                        z3="-0.01581269"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.94412624"
                        y3="2.05704577"
                        z3="-0.44924634"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.63246437"
                        y3="-1.91460782"
                        z3="0.73905407"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.94402254"
                        y3="-2.28155375"
                        z3="0.29957923"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.65912433"
                        y3="-1.69184382"
                        z3="1.98711295"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.25578249"
                        y3="-1.42084417"
                        z3="1.19122197"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2737999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H17NO2S/c1-22-14-10-8-13(9-11-14)19-18(21)16-6-4-12-20(16)15-5-2-3-7-17(15)23-19/h2-12,18-19,21H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,18,19,13,14,11,17,15,16,20,21,12,9,22,8,7,10,5,6,4,2,3,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40SOONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s4s5;s4;s6;s1s8;s7;s4;s11s12;s8;s9;s9;s10;s14;s17s18;s15;s16;s3s20s21;s3;s5;s6;s11;s12;s13;s14;s15;s16;s2;s17;s18;s19;s20;s21;s23;s23;s23;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000131374</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jul-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">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H17NO2S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.5826"
                        y3="-0.20645"
                        z3="-1.90987"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.32512"
                        y3="0.56537"
                        z3="1.55847"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.79233"
                        y3="-0.1631"
                        z3="0.50406"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.87648"
                        y3="0.71426"
                        z3="0.06728"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.47447"
                        y3="1.52563"
                        z3="0.4522"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.32782"
                        y3="1.09657"
                        z3="-0.8290"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.93921"
                        y3="1.75449"
                        z3="0.23179"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.60847"
                        y3="-0.6908"
                        z3="0.05164"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.7581"
                        y3="0.7005"
                        z3="-0.50758"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.55254"
                        y3="-1.22959"
                        z3="-0.73232"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.64453"
                        y3="2.96292"
                        z3="0.23027"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.15917"
                        y3="1.27524"
                        z3="-0.03692"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.04046"
                        y3="2.66377"
                        z3="0.04855"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.42604"
                        y3="-1.55728"
                        z3="0.81534"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.80664"
                        y3="1.64779"
                        z3="-0.66718"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.08664"
                        y3="-0.58068"
                        z3="0.00434"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.33494"
                        y3="-2.62708"
                        z3="-0.73981"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.21545"
                        y3="-2.95185"
                        z3="0.78597"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.16667"
                        y3="-3.49135"
                        z3="0.00707"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.13316"
                        y3="1.33372"
                        z3="-0.32178"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.41397"
                        y3="-0.91346"
                        z3="0.35548"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.44192"
                        y3="0.05017"
                        z3="0.19528"/>
                  <atom elementType="C"
                        id="a23"
                        x3="6.16985"
                        y3="-1.47856"
                        z3="1.0279"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.03717"
                        y3="2.50434"
                        z3="0.75066"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.32237"
                        y3="1.97321"
                        z3="-1.50221"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.19906"
                        y3="3.94858"
                        z3="0.36221"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.02879"
                        y3="0.64362"
                        z3="-0.20472"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.85999"
                        y3="3.37708"
                        z3="-0.01837"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.20878"
                        y3="-1.12472"
                        z3="1.4469"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.58158"
                        y3="2.64171"
                        z3="-1.0732"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.30075"
                        y3="-1.33923"
                        z3="0.08899"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.64377"
                        y3="0.37425"
                        z3="1.67677"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.52138"
                        y3="-3.03065"
                        z3="-1.35201"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.8561"
                        y3="-3.61017"
                        z3="1.38241"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.99151"
                        y3="-4.57214"
                        z3="-0.01581"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.94413"
                        y3="2.05705"
                        z3="-0.44925"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.63246"
                        y3="-1.91461"
                        z3="0.73905"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.94402"
                        y3="-2.28155"
                        z3="0.29958"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.65912"
                        y3="-1.69184"
                        z3="1.98711"/>
                  <atom elementType="H"
                        id="a40"
                        x3="7.25578"
                        y3="-1.42084"
                        z3="1.19122"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
               </bondArray>
               <formula concise="C 19 H 17 N 1 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">306.2737999999998</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/C19H17NO2S/c1-22-14-10-8-13(9-11-14)19-18(21)16-6-4-12-20(16)15-5-2-3-7-17(15)23-19/h2-12,18-19,21H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,18,19,13,14,11,17,15,16,20,21,12,9,22,8,7,10,5,6,4,2,3,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40SOONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s4s5;s4;s6;s1s8;s7;s4;s11s12;s8;s9;s9;s10;s14;s17s18;s15;s16;s3s20s21;s3;s5;s6;s11;s12;s13;s14;s15;s16;s2;s17;s18;s19;s20;s21;s23;s23;s23;/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-9347.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=000131374-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000131374</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">32 16 16 14 12 12 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">31.9720718 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 0 2 0 0 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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 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">0.000234 0.000049 0.042865 0.011964</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.454131e-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">1992.5202010712</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">632</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">85</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">85</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.582604"
                                 y3="-0.206445"
                                 z3="-1.90987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.325121"
                                 y3="0.565373"
                                 z3="1.558471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.792327"
                                 y3="-0.163103"
                                 z3="0.504058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.876482"
                                 y3="0.714256"
                                 z3="0.067275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.474468"
                                 y3="1.525628"
                                 z3="0.452202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.327823"
                                 y3="1.096574"
                                 z3="-0.828998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.939209"
                                 y3="1.754487"
                                 z3="0.231791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.608473"
                                 y3="-0.690802"
                                 z3="0.051637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.758098"
                                 y3="0.7005"
                                 z3="-0.507579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.55254"
                                 y3="-1.229586"
                                 z3="-0.732324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.644529"
                                 y3="2.962922"
                                 z3="0.230266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.159166"
                                 y3="1.275236"
                                 z3="-0.036923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.040462"
                                 y3="2.66377"
                                 z3="0.04855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.426041"
                                 y3="-1.557283"
                                 z3="0.815339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.806643"
                                 y3="1.647792"
                                 z3="-0.667175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.08664"
                                 y3="-0.580678"
                                 z3="0.00434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.334935"
                                 y3="-2.627082"
                                 z3="-0.739812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.215447"
                                 y3="-2.951845"
                                 z3="0.78597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.166674"
                                 y3="-3.491352"
                                 z3="0.007068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.133163"
                                 y3="1.33372"
                                 z3="-0.321778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.41397"
                                 y3="-0.913462"
                                 z3="0.355479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.441918"
                                 y3="0.05017"
                                 z3="0.195277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.169848"
                                 y3="-1.478563"
                                 z3="1.027904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.037169"
                                 y3="2.504339"
                                 z3="0.750659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.322366"
                                 y3="1.973213"
                                 z3="-1.502205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.199056"
                                 y3="3.94858"
                                 z3="0.362208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.028791"
                                 y3="0.643621"
                                 z3="-0.204724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.859988"
                                 y3="3.377077"
                                 z3="-0.018371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.208781"
                                 y3="-1.124721"
                                 z3="1.446902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.581582"
                                 y3="2.641713"
                                 z3="-1.0732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.300752"
                                 y3="-1.339233"
                                 z3="0.08899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.643773"
                                 y3="0.374249"
                                 z3="1.676768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.521382"
                                 y3="-3.030651"
                                 z3="-1.352013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.856096"
                                 y3="-3.610166"
                                 z3="1.382408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.991509"
                                 y3="-4.572145"
                                 z3="-0.015813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.944126"
                                 y3="2.057046"
                                 z3="-0.449246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.632464"
                                 y3="-1.914608"
                                 z3="0.739054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.944023"
                                 y3="-2.281554"
                                 z3="0.299579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.659124"
                                 y3="-1.691844"
                                 z3="1.987113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.255782"
                                 y3="-1.420844"
                                 z3="1.191222">
                              <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 a5" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 17 N 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2737999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H17NO2S/c1-22-14-10-8-13(9-11-14)19-18(21)16-6-4-12-20(16)15-5-2-3-7-17(15)23-19/h2-12,18-19,21H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,18,19,13,14,11,17,15,16,20,21,12,9,22,8,7,10,5,6,4,2,3,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40SOONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s4s5;s4;s6;s1s8;s7;s4;s11s12;s8;s9;s9;s10;s14;s17s18;s15;s16;s3s20s21;s3;s5;s6;s11;s12;s13;s14;s15;s16;s2;s17;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 3.562498 0.000000 6.816793 6.250251 0.000000 3.165228 2.958931 8.724035 0.000000 2.931067 1.472489 6.490549 2.564403 0.000000 1.922244 2.531505 5.764081 3.349185 1.571379 0.000000 3.205050 2.404028 7.970441 1.409832 1.498807 2.587964 0.000000 2.861164 3.010352 8.429507 1.430476 3.102739 3.548530 2.541615 0.000000 2.875388 2.937111 4.247849 4.670115 2.566392 1.518510 3.915052 4.616859 0.000000 1.836902 3.158509 7.524168 2.484090 3.186934 2.992680 3.159703 1.421224 3.838758 0.000000 4.344721 3.590546 9.001530 2.266466 2.612324 3.666084 1.399212 3.658266 5.004607 4.438034 0.000000 4.300594 4.212967 10.069444 1.403864 3.725445 4.559865 2.286941 2.505553 5.963711 3.681333 2.283375 0.000000 4.902074 4.526245 10.241213 2.270640 3.764919 4.723146 2.296875 3.647431 6.147114 4.685909 1.439146 1.396217 0.000000 4.163732 3.830616 9.328394 2.453875 4.283456 4.882448 3.676822 1.415079 5.807150 2.452071 4.624427 3.047456 4.333909 0.000000 4.058261 3.991626 3.683129 5.805929 3.468951 2.544519 4.831422 5.942154 1.422069 5.223603 5.678930 7.004178 6.958974 7.163568 0.000000 3.305921 3.089555 3.762473 5.129658 3.346099 2.569254 4.659634 4.696642 1.418245 3.769269 5.915412 6.515843 6.933237 5.656954 2.436271 0.000000 2.791867 4.061231 7.643054 3.767266 4.405258 4.079011 4.528499 2.448973 4.549020 1.414356 5.822734 4.868102 5.994540 2.817035 5.952520 4.055701 0.000000 4.662257 4.617528 9.433798 3.751229 5.260431 5.617168 4.907694 2.453564 6.304684 2.834899 5.968184 4.408625 5.723598 1.410679 7.715819 5.860504 2.443319 0.000000 4.120017 4.717540 8.641177 4.265512 5.313360 5.288723 5.255575 2.835534 5.765442 2.457529 6.475787 5.166461 6.434153 2.445390 7.183264 5.153902 1.413005 1.413393 0.000000 5.208897 4.899183 2.382291 7.047710 4.676124 3.846313 6.112052 7.048956 2.465040 6.250304 6.992579 8.297426 8.289410 8.172668 1.406270 2.821264 6.764821 8.578767 7.942129 0.000000 4.648041 4.197016 2.498339 6.504023 4.591129 3.868790 5.982456 6.034212 2.468128 5.094062 7.193569 7.892830 8.274017 6.885617 2.823949 1.412745 5.166068 6.949065 6.157150 2.454739 0.000000 5.453743 4.984816 1.401583 7.349583 5.139439 4.366907 6.604908 7.090676 2.849531 6.199334 7.661793 8.690992 8.877117 8.054388 2.443429 2.445764 6.435379 8.245984 7.500086 1.417807 1.418072 0.000000 7.472912 6.829626 1.465391 9.357743 7.314611 6.648960 8.766026 8.867502 5.154567 7.924372 9.902336 10.742709 11.062029 9.598566 4.894746 4.304238 7.795235 9.503308 8.636610 3.725408 2.892466 2.452761 0.000000 3.837221 2.120157 6.415534 3.425363 1.112736 2.147170 2.109326 4.160428 2.839011 4.293924 2.698043 4.372852 4.067521 5.290124 3.291078 3.819016 5.498835 6.314479 6.405937 4.462302 4.873181 5.137472 7.380205 0.000000 2.395009 3.430596 6.205595 3.779004 2.157541 1.105320 2.858200 4.254553 2.161112 3.790239 3.575394 4.766377 4.681450 5.646766 2.640986 3.450319 4.948798 6.481363 6.191502 4.040363 4.619729 4.852860 7.246327 2.342383 0.000000 5.003947 4.048304 8.988229 3.317641 2.975399 3.992246 2.213272 4.667756 5.192843 5.331921 1.089668 3.338878 2.267133 5.659094 5.604487 6.245754 6.723131 6.987739 7.448474 6.884935 7.426006 7.702467 9.996779 2.628779 3.706168 0.000000 4.837222 5.023892 10.874271 2.170578 4.685226 5.411857 3.312112 2.775670 6.793881 3.983916 3.354561 1.087815 2.263171 2.907458 7.913043 7.223017 4.962700 4.146935 5.033346 9.188653 8.603403 9.497711 11.464404 5.412145 5.664464 4.387661 0.000000 5.891979 5.563913 11.237332 3.321483 4.783523 5.724613 3.350571 4.649931 7.155589 5.715793 2.267510 2.215679 1.088535 5.205688 7.885975 7.994997 6.999743 6.588379 7.377663 9.227358 9.327747 9.881266 12.096661 4.961115 5.570403 2.748093 2.744996 0.000000 5.025963 4.236942 10.091374 2.657109 4.686029 5.540275 3.862291 2.167034 6.538736 3.437388 4.542677 2.822055 4.041829 1.094835 7.834049 6.481458 3.911240 2.182184 3.441550 8.874694 7.703387 8.819384 10.393108 5.572897 6.231029 5.563626 2.554862 4.778837 0.000000 4.338674 4.436869 4.545725 5.899681 3.593319 2.743450 4.788290 6.269576 2.183200 5.673986 5.395779 6.955488 6.716418 7.568995 1.096990 3.433637 6.573466 8.267403 7.831181 2.163997 3.920875 3.433071 5.853799 3.194243 2.394785 5.159728 7.916085 7.551847 8.163698 0.000000 2.970805 2.903508 4.661524 4.654737 3.389802 2.778929 4.482058 3.962814 2.173838 2.971171 5.838984 6.054916 6.674896 4.787244 3.429550 1.095532 3.048330 4.845859 4.081834 3.916115 2.172093 3.436373 4.960753 4.123213 3.802820 6.346989 6.639359 7.759499 5.678459 4.340408 0.000000 3.834733 0.994625 5.307693 3.885649 2.018836 2.626869 3.265702 3.788468 2.473769 3.633153 4.427926 5.178488 5.462148 4.586530 3.434237 2.406401 4.331643 5.172040 5.062547 4.134079 3.328362 4.089712 5.864422 2.420463 3.572934 4.752430 5.982521 6.494756 5.083997 4.056947 2.426660 0.000000 2.879426 4.630424 7.178492 4.645988 4.900721 4.246019 5.236049 3.435269 4.453155 2.165903 6.552425 5.788229 6.839001 3.912195 5.782092 3.826727 1.095229 3.440228 2.183193 6.463274 4.783828 6.043171 7.269494 5.940691 5.076724 7.379892 5.927334 7.852457 5.006337 6.471618 2.873596 4.703663 0.000000 5.756749 5.471189 10.283278 4.624916 6.219089 6.674496 5.811874 3.442412 7.326190 3.930092 6.782390 5.096421 6.416809 2.172750 8.731495 6.811239 3.438971 1.095242 2.181702 9.548535 7.821806 9.146823 10.256167 7.236745 7.546831 7.805205 4.689233 7.196634 2.511172 9.303747 5.781276 6.017560 4.351231 0.000000 4.963044 5.625772 8.960916 5.360608 6.301054 6.178588 6.331691 3.930651 6.488619 3.446561 7.567313 6.236269 7.520693 3.440652 7.882522 5.706445 2.176817 2.183175 1.095135 8.513781 6.537815 7.924603 8.790184 7.381297 7.099654 8.531631 6.038624 8.450935 4.352076 8.606450 4.615375 5.854601 2.514539 2.521331 0.000000 6.148297 5.832751 2.560722 7.951842 5.518711 4.730430 6.923558 8.052534 3.463292 7.286203 7.672681 9.146101 9.018799 9.204469 2.187194 3.915170 7.839138 9.653672 9.030859 1.094125 3.436987 2.166835 4.023046 5.143262 4.740930 7.433802 10.075546 9.901959 9.873942 2.512522 5.009849 5.083776 7.521398 10.626201 9.604013 0.000000 5.263214 4.741754 2.790699 7.051850 5.365109 4.737790 6.690524 6.396838 3.450526 5.433091 7.965539 8.454983 8.961704 7.067955 3.917927 2.169964 5.231607 6.926178 6.054083 3.453650 1.094149 2.193459 2.590731 5.743991 5.576302 8.278020 9.080341 10.034808 7.912654 5.014846 2.488076 3.879491 4.782525 7.705021 6.265892 4.348166 0.000000 7.196152 6.999426 2.133696 9.318270 7.464245 6.650349 8.856612 8.702710 5.202511 7.640021 10.063427 10.716269 11.144917 9.412156 5.120305 4.226056 7.360907 9.196834 8.205643 4.090905 2.876798 2.775632 1.107361 7.673520 7.276847 10.253206 11.367217 12.200322 10.282706 6.117932 4.742603 6.086262 6.714936 9.948872 8.265528 4.514862 2.381406 0.000000 7.506801 6.410144 2.134068 9.073680 7.094296 6.642931 8.526020 8.549931 5.211986 7.721212 9.680083 10.454621 10.807931 9.161407 5.131770 4.234232 7.564896 9.043692 8.270545 4.100436 2.882503 2.779727 1.107434 7.182237 7.354520 9.808450 11.157512 11.847685 9.898940 6.133229 4.766824 5.433121 7.151281 9.725484 8.416652 4.527830 2.390528 1.810165 0.000000 8.516562 7.845382 2.048367 10.415598 8.305698 7.642990 9.775024 9.956663 6.132744 9.017935 10.870005 11.793143 12.066271 10.689305 5.715331 5.369786 8.887312 10.590318 9.719666 4.430298 3.964268 3.327705 1.099662 8.293871 8.175967 10.904675 12.534808 13.087209 11.471236 6.593946 6.056728 6.868535 8.339293 11.327114 9.843781 4.486715 3.684656 1.804594 1.804494 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H17NO2S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.6807"
                                 y3="0.123252"
                                 z3="1.86534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.357419"
                                 y3="-0.475386"
                                 z3="-1.631589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.751866"
                                 y3="-0.041784"
                                 z3="-0.38489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.952474"
                                 y3="-0.602698"
                                 z3="-0.215695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.572957"
                                 y3="-1.485693"
                                 z3="-0.582281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.209461"
                                 y3="-1.15585"
                                 z3="0.739936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.050745"
                                 y3="-1.668586"
                                 z3="-0.411641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.632452"
                                 y3="0.788116"
                                 z3="-0.118312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.661863"
                                 y3="-0.799469"
                                 z3="0.476512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.578922"
                                 y3="1.243611"
                                 z3="0.719827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.800696"
                                 y3="-2.847071"
                                 z3="-0.492498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.257681"
                                 y3="-1.118008"
                                 z3="-0.174166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.188874"
                                 y3="-2.503731"
                                 z3="-0.330566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.395691"
                                 y3="1.724554"
                                 z3="-0.855196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.669351"
                                 y3="-1.793913"
                                 z3="0.611896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.05216"
                                 y3="0.492989"
                                 z3="0.042186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.309311"
                                 y3="2.629267"
                                 z3="0.807392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.133793"
                                 y3="3.10641"
                                 z3="-0.746123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.087249"
                                 y3="3.56317"
                                 z3="0.086823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.01569"
                                 y3="-1.514065"
                                 z3="0.317527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.400167"
                                 y3="0.791778"
                                 z3="-0.256895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.38645"
                                 y3="-0.218201"
                                 z3="-0.122302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.192702"
                                 y3="1.2836"
                                 z3="-0.82805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.164682"
                                 y3="-2.463718"
                                 z3="-0.92134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.152663"
                                 y3="-2.06565"
                                 z3="1.365053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.38908"
                                 y3="-3.841064"
                                 z3="-0.665496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.107261"
                                 y3="-0.462672"
                                 z3="0.004973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.036118"
                                 y3="-3.187121"
                                 z3="-0.322622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.176513"
                                 y3="1.356443"
                                 z3="-1.528602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.396106"
                                 y3="-2.798211"
                                 z3="0.958466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.297908"
                                 y3="1.284951"
                                 z3="-0.021786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.620843"
                                 y3="-0.316191"
                                 z3="-1.714892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.498267"
                                 y3="2.968261"
                                 z3="1.460704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.732699"
                                 y3="3.819489"
                                 z3="-1.322651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.872339"
                                 y3="4.633645"
                                 z3="0.171778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.795138"
                                 y3="-2.274091"
                                 z3="0.426759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.666508"
                                 y3="1.802366"
                                 z3="-0.580836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.977299"
                                 y3="2.055545"
                                 z3="-0.063883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.716819"
                                 y3="1.56652"
                                 z3="-1.787165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="7.279772"
                                 y3="1.192283"
                                 z3="-0.966602">
                              <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 a5" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 19 H 17 N 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">306.2737999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H17NO2S/c1-22-14-10-8-13(9-11-14)19-18(21)16-6-4-12-20(16)15-5-2-3-7-17(15)23-19/h2-12,18-19,21H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,18,19,13,14,11,17,15,16,20,21,12,9,22,8,7,10,5,6,4,2,3,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40SOONCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s4s5;s4;s6;s1s8;s7;s4;s11s12;s8;s9;s9;s10;s14;s17s18;s15;s16;s3s20s21;s3;s5;s6;s11;s12;s13;s14;s15;s16;s2;s17;s18;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4438806 0.1495509 0.1251290</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= 15576 NPrTT= 79139 LenC2= 13444 LenP2D= 42141.</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= 272 RedAO= T EigKep= 5.90D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 262 263 263 263 263 MxSgAt= 40 MxSgA2= 40.</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">-1335.80233583612</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1335.85497960318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052643767060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.06795281835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.212973215171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.08033999664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012387178287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.13269708500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052357088367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.13620154219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003504457189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.13633984856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000138306365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.13637723854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037389978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.13638482655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007588016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.13617821434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000206612216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.13617893303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000718698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.13617875682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000176210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.13617914472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000387896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.13617916526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.13617916662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.13617916691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.13617916690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1336.13617916693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</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">-1336.13617917</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.330377922831e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.115284179289e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.456249876220e+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=699680122.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      244294 IEndB=      244294 NGot=   939524096 MDV=   250017047</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   250017047 LenY=   249942622</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=  37128 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=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 939523420 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=699447804.</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= 37128 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 5.85D+02 9.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.44D+02 2.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 7.37D-01 6.17D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 3.82D-04 1.39D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">94 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 7.87D-08 1.73D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">18 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 8.68D-12 2.27D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 2.26D-15 4.54D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 595 with 123 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 241.04 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">316.783 2.956 267.083 9.635 -10.348 139.245</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">529.457 -6.359 548.476 29.457 -32.911 261.373</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">PT4519S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-16T14:35:17.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-88.08293 -18.80064 -18.75793 -14.05065 -9.97400 -9.97082 -9.95783 -9.95752 -9.94663 -9.94106 -9.92636 -9.92240 -9.91786 -9.91748 -9.91692 -9.91644 -9.91487 -9.91438 -9.91365 -9.91294 -9.91267 -9.88734 -9.88663 -7.68391 -5.70750 -5.70247 -5.69258 -0.97642 -0.93132 -0.90345 -0.79371 -0.78961 -0.74398 -0.72914 -0.70335 -0.69340 -0.68635 -0.66732 -0.65908 -0.63480 -0.61767 -0.57594 -0.56516 -0.56164 -0.54606 -0.52536 -0.51583 -0.50196 -0.48698 -0.46421 -0.45494 -0.44652 -0.44159 -0.42682 -0.42045 -0.41977 -0.41134 -0.40738 -0.39750 -0.38701 -0.38241 -0.38172 -0.37560 -0.36320 -0.35871 -0.34636 -0.34540 -0.33815 -0.33337 -0.32834 -0.32249 -0.31955 -0.31129 -0.29094 -0.28763 -0.28248 -0.27892 -0.24831 -0.23909 -0.23836 -0.21860 -0.20587 -0.19988 -0.19110 -0.18071</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="187">-0.05880 -0.05112 -0.04811 -0.03669 -0.00400 0.01769 0.01959 0.03594 0.03726 0.06342 0.08037 0.08400 0.08840 0.09452 0.10246 0.10983 0.11797 0.12328 0.12683 0.12842 0.13344 0.13560 0.13712 0.14597 0.15319 0.15701 0.16157 0.16208 0.16379 0.17039 0.18187 0.18428 0.19403 0.19772 0.20036 0.20786 0.21767 0.22492 0.22919 0.23818 0.24241 0.25732 0.26126 0.26490 0.27433 0.28166 0.28634 0.28769 0.29413 0.29718 0.30525 0.31812 0.32212 0.32772 0.33032 0.33608 0.34028 0.34597 0.35257 0.35377 0.35991 0.36492 0.36599 0.37272 0.37830 0.38016 0.38402 0.38658 0.39409 0.40087 0.40445 0.40689 0.41628 0.41886 0.42325 0.42587 0.42892 0.43636 0.44005 0.44769 0.44999 0.45569 0.46683 0.47274 0.47665 0.48183 0.49042 0.50209 0.51924 0.52807 0.53626 0.54781 0.55955 0.56975 0.58924 0.59864 0.59989 0.61323 0.62060 0.62330 0.62777 0.63841 0.64399 0.65329 0.66186 0.67208 0.69499 0.70777 0.71416 0.72745 0.74969 0.76351 0.76854 0.78241 0.79095 0.82422 0.84577 0.85164 0.85628 0.87744 0.88791 0.90576 0.90670 0.91769 0.93360 0.94924 0.96040 0.96920 0.98466 1.00392 1.01282 1.02604 1.02901 1.04145 1.05028 1.05620 1.07311 1.08588 1.09698 1.10875 1.11851 1.12729 1.14826 1.16755 1.17614 1.18276 1.20927 1.22309 1.24415 1.27834 1.29971 1.33751 1.38920 1.39280 1.41603 1.46838 1.50023 1.57753 1.75088 1.78135 5.16594 5.19918 5.28340 7.58047 22.28694 22.30570 22.43833 22.47919 22.50507 22.53069 22.54071 22.56920 22.57421 22.58705 22.62955 22.65441 22.66949 22.68076 22.68658 22.71511 22.75536 22.77580 22.78562 31.55302 41.53451 41.55185 191.84922</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">S O O N C C 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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">0.225576 -0.433280 -0.262987 -0.279134 -0.217951 -0.752762 0.482546 0.534528 0.586945 -0.363849 -0.481998 -0.237870 -0.293742 -0.356461 -0.425253 -0.383719 -0.254590 -0.231136 -0.244659 -0.348940 -0.367834 0.318154 -0.537691 0.224508 0.299200 0.248660 0.257409 0.241900 0.261527 0.237370 0.287133 0.359797 0.255420 0.231752 0.231663 0.253069 0.243559 0.222997 0.222349 0.247793</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">S O O N C C 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="23">0.225576 -0.073483 -0.262987 -0.279134 0.006556 -0.453562 0.482546 0.534528 0.586945 -0.363849 -0.233338 0.019539 -0.051841 -0.094934 -0.187883 -0.096586 0.000830 0.000616 -0.012996 -0.095871 -0.124275 0.318154 0.155448</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.40743592e-01 8.22808624e-01 -4.02172059e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.16783272e+02 2.95559004e+00 2.67082620e+02 9.63519108e+00 -1.03484754e+01 1.39245115e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0023 -0.0012 0.0016 1.9429 7.3764 8.6805 22.6997 41.8473 43.9979</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="114">22.3799 41.7945 43.9758 81.5830 94.2464 106.1047 125.6428 136.9416 142.8266 175.9853 202.7212 222.5869 245.1702 249.4365 286.3569 296.0460 311.1338 341.3777 358.2220 375.7067 407.2359 420.1656 426.3511 451.2986 470.4629 500.7435 523.7755 528.4685 549.5330 594.9295 613.9556 629.9906 647.8789 669.1054 686.1852 710.1903 725.5016 726.9282 735.9964 758.8457 763.6030 780.7953 797.7447 823.3329 831.9250 852.5502 867.8006 871.6347 877.9441 895.3582 946.9734 948.9373 965.3313 981.2626 983.5431 986.8467 1001.8471 1007.4050 1025.2648 1032.1266 1056.0109 1096.1598 1111.0815 1113.4294 1120.0074 1152.7191 1157.3153 1170.5527 1179.0456 1195.0423 1210.2153 1219.2848 1232.6623 1237.8425 1241.1323 1261.4572 1298.3146 1309.0067 1316.1275 1337.8717 1370.8323 1373.1160 1379.8098 1415.3794 1417.7777 1433.8425 1437.2932 1468.2501 1473.0493 1474.9970 1485.1888 1498.8046 1558.7515 1577.0892 1582.7360 1595.4641 1618.5169 2939.7675 2961.0214 3031.8962 3049.5042 3123.5357 3127.4334 3131.9192 3138.4041 3142.0703 3154.0779 3163.3896 3168.6612 3168.8933 3202.7287 3218.6815 3243.3355 3493.5486</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">5.5202 4.8942 3.7586 4.9803 4.7714 4.1277 4.8685 4.9834 6.0512 3.6478 6.0717 4.0778 1.4106 3.9225 4.6303 5.9896 7.6345 3.5762 2.3744 1.9272 7.3650 2.9599 4.1772 4.7587 3.9130 5.3997 4.4585 3.3376 3.8721 4.9774 3.1914 6.2931 6.3135 4.2706 4.5115 5.3022 1.2539 4.1463 3.6394 3.8290 1.5818 3.6371 1.5090 1.2842 1.9461 3.1811 1.3679 1.3731 5.3916 4.0250 1.3907 1.3892 1.3478 3.2390 1.3573 8.5017 2.9349 4.8817 3.7627 1.6309 1.7940 1.8117 1.3686 1.2620 1.5787 1.3921 1.3501 1.0573 1.2900 1.5603 1.5242 1.4331 2.5698 1.4177 2.0639 1.5028 1.2729 1.3020 2.7295 2.2612 2.5407 10.4092 3.7082 2.5718 3.5394 2.7733 1.1721 1.0502 1.0849 3.6646 4.2645 2.3899 5.9826 6.9452 6.9411 6.6104 6.2987 1.0838 1.0330 1.0846 1.1040 1.0896 1.0993 1.0851 1.0885 1.0897 1.0948 1.0945 1.0954 1.1009 1.0924 1.0950 1.1082 1.0653</array>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="40">16 8 8 7 6 6 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 1 1 1 1</array>
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               <property>
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            </propertyList>
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               <formula convention="iupac:inchi"
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            </molecule>
         </module>
      </module>
   </module>
</module>
