<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000021307</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-2.3369"
                        y3="1.6023"
                        z3="0.7960"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.7201"
                        y3="-0.7224"
                        z3="-0.7880"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.0630"
                        y3="-0.6780"
                        z3="1.8020"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.5740"
                        y3="0.2577"
                        z3="-0.2631"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.0929"
                        y3="1.3344"
                        z3="0.4611"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.2143"
                        y3="0.6145"
                        z3="-0.8656"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.7143"
                        y3="0.0591"
                        z3="0.3226"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.4166"
                        y3="-0.8774"
                        z3="-0.3485"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.3145"
                        y3="-0.1667"
                        z3="0.7137"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.8859"
                        y3="-2.2439"
                        z3="-0.6849"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.9885"
                        y3="0.1960"
                        z3="-0.2268"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.7144"
                        y3="0.6730"
                        z3="-1.3048"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.6136"
                        y3="-0.3392"
                        z3="0.8865"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.1076"
                        y3="0.6130"
                        z3="-1.2685"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.0067"
                        y3="-0.3992"
                        z3="0.9230"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.7536"
                        y3="0.0769"
                        z3="-0.1547"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.6000"
                        y3="2.3027"
                        z3="0.4281"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.5208"
                        y3="0.7388"
                        z3="1.2740"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.2736"
                        y3="0.5403"
                        z3="-1.1352"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.7179"
                        y3="1.1472"
                        z3="-1.6872"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.8560"
                        y3="-2.3729"
                        z3="-1.7720"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.5455"
                        y3="-3.0123"
                        z3="-0.2677"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.8804"
                        y3="-2.4346"
                        z3="-0.3010"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.1829"
                        y3="0.6635"
                        z3="-1.1112"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.2209"
                        y3="1.0926"
                        z3="-2.1770"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.1053"
                        y3="-0.7270"
                        z3="1.7569"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.6893"
                        y3="0.9836"
                        z3="-2.1074"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.5112"
                        y3="-0.8165"
                        z3="1.7897"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.8383"
                        y3="0.0301"
                        z3="-0.1263"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
               </bondArray>
               <formula concise="C 12 H 13 N 1 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.19889999999992</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/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6,13H,7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,16,14,15,12,13,6,5,8,11,7,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1/rA:29SOO1NCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s3s4s7;s8;s4;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s10;s10;s10;s4;s12;s13;s14;s15;s16;/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-29681.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=000021307.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">000021307</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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 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="29">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 10 10 10 11 11 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">5 7 6 8 9 9 11 24 6 17 18 19 20 8 9 10 21 22 23 12 13 14 25 15 26 16 27 16 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.8076 1.7301 1.4274 1.3843 1.2284 1.387 1.4163 1.0183 1.5143 1.0935 1.0948 1.0956 1.0978 1.3493 1.4708 1.504 1.0951 1.0952 1.0931 1.3844 1.3844 1.395 1.0864 1.3949 1.08 1.3947 1.086 1.395 1.0862 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">5 6 9 9 11 1 1 1 6 6 17 2 2 2 5 5 19 1 1 8 2 2 7 3 3 4 8 8 8 21 21 22 4 4 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">7 8 11 24 24 6 17 18 17 18 18 5 19 20 19 20 20 8 9 9 7 10 10 4 7 7 21 22 23 22 23 23 12 13 13 14 25 25 15 26 26 16 27 27 16 28 28 15 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">99.5959 116.6241 127.4743 117.5462 114.9794 108.0987 108.9558 108.8288 110.9367 111.1339 108.8367 111.7072 106.5407 109.7914 108.9839 112.8764 106.6122 124.602 113.9952 121.4026 124.7712 111.2829 123.93 128.3257 119.6239 112.0504 109.7964 109.86 113.8624 108.1753 107.6363 107.3262 119.2557 119.2354 121.5089 119.2486 121.3341 119.4173 119.2501 125.0584 115.6915 119.9934 120.0108 119.9958 119.9897 120.0847 119.9256 120.0093 120.0019 119.9888</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">7 7 7 5 5 8 8 8 6 6 11 11 24 24 9 9 24 24 1 1 1 17 17 17 18 18 18 1 1 9 9 1 1 8 8 2 2 2 7 7 7 4 4 13 13 4 4 12 12 11 11 25 25 11 11 26 26 12 12 27 27 13 13 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">5 5 5 7 7 6 6 6 8 8 9 9 9 9 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">6 17 18 8 9 5 19 20 7 10 3 7 3 7 12 13 12 13 2 19 20 2 19 20 2 19 20 2 10 2 10 3 4 3 4 21 22 23 21 22 23 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-42.8863 -163.5332 77.9247 11.5013 -168.6714 -55.8573 -174.77 70.1535 18.0054 -163.3987 0.0503 179.9934 -179.9248 0.0182 -179.9763 -0.0203 -0.0006 179.9554 68.5814 -173.9669 -55.7183 -172.0157 -54.5639 63.6847 -50.7829 66.6689 -175.0825 2.0146 -176.4084 -177.8005 3.7764 90.1087 -89.8399 -90.0578 89.9936 62.9146 -55.934 -176.3332 -118.4755 122.6758 2.2767 179.9563 -0.0345 0.0013 -179.9895 -179.9525 0.0597 0.0026 -179.9853 -0.0004 179.9955 179.9906 -0.0135 -0.0073 -179.9947 179.9817 -0.0057 -0.0044 179.9988 179.9997 0.0029 0.0082 -179.9949 179.9956 -0.0075</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">155</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8001 NPrTT= 40277 LenC2= 7139 LenP2D= 23220.</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= 194 RedAO= T EigKep= 8.23D-04 NBF= 194</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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 30 out of a maximum of 155</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="81">0.00084 0.00178 0.00555 0.00725 0.00764 0.01663 0.01770 0.01831 0.02016 0.02026 0.02156 0.02156 0.02157 0.02163 0.02185 0.02219 0.02251 0.02262 0.02401 0.04704 0.04832 0.05404 0.05723 0.06747 0.07059 0.07692 0.10112 0.11118 0.11645 0.12642 0.14944 0.15799 0.15959 0.15996 0.16001 0.16006 0.16034 0.16073 0.16353 0.18227 0.19760 0.21867 0.21969 0.22009 0.22931 0.23235 0.24007 0.24772 0.25322 0.27705 0.28943 0.30532 0.32416 0.33992 0.34156 0.34208 0.34302 0.34354 0.34428 0.34555 0.35230 0.35246 0.35271 0.35377 0.35606 0.37173 0.38431 0.40128 0.42401 0.42508 0.44075 0.44678 0.45370 0.46476 0.46656 0.47336 0.48247 0.49113 0.62746 0.66065 0.89738</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.92301072D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00107568 0.00000108 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000075 0.00000012 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="145">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="145">3.56495 3.52891 2.78868 2.66895 2.40481 2.64452 2.68927 1.93879 2.88674 2.08325 2.08018 2.08329 2.09148 2.60176 2.83980 2.84533 2.08961 2.08998 2.07394 2.68906 2.68646 2.66184 2.07507 2.66798 2.06111 2.67362 2.07052 2.67125 2.07105 2.06958 1.74175 2.07223 2.24681 2.02941 2.00683 1.91886 1.85028 1.89310 1.94274 1.93736 1.91894 1.95138 1.81362 1.90705 1.93873 1.93541 1.91381 2.15297 1.98282 2.14601 2.16240 1.89833 2.22243 2.13668 2.15758 1.98887 1.91805 1.89945 1.93886 1.87138 1.92798 1.90663 2.03976 2.15718 2.08625 2.10200 2.09021 2.09097 2.08161 2.08233 2.11923 2.09900 2.08582 2.09836 2.11796 2.07386 2.09136 2.07953 2.10048 2.10318 -0.61130 -2.71303 1.51003 0.02353 -3.06305 -1.04082 -3.13317 1.10839 0.34567 -2.79116 -0.08917 3.06383 3.03441 -0.09577 -3.12969 0.01061 0.02972 -3.11316 1.13562 -3.13030 -0.99743 -3.10268 -1.08541 1.04746 -0.95905 1.05822 -3.09209 0.13523 -3.01204 -3.06646 0.06947 2.65571 -0.49745 -0.43111 2.69891 1.11284 -0.93156 -3.03139 -2.02379 2.21500 0.11518 3.13855 0.00203 -0.00180 -3.13833 -3.13555 0.01022 0.00472 -3.13269 -0.00137 -3.14075 3.13515 -0.00423 -0.00458 3.13992 3.13274 -0.00594 0.00157 -3.14088 3.14094 -0.00151 0.00144 -3.13930 3.14009 -0.00065</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="145">-0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00005 0.00001 -0.00005 0.00004 -0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="145">0.00003 -0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00005 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00024 0.00004 -0.00008 0.00010 -0.00001 -0.00010 -0.00005 0.00006 0.00010 -0.00003 0.00001 -0.00009 0.00005 -0.00001 0.00005 -0.00004 0.00005 0.00005 -0.00013 0.00009 0.00012 -0.00009 -0.00004 -0.00005 0.00013 -0.00008 0.00009 -0.00012 0.00002 -0.00006 -0.00003 0.00010 0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00112 -0.00116 -0.00118 0.00103 0.00083 0.00059 0.00055 0.00048 -0.00072 -0.00064 -0.00044 -0.00049 -0.00004 -0.00009 0.00102 0.00110 0.00062 0.00070 0.00057 0.00060 0.00067 0.00051 0.00054 0.00061 0.00058 0.00061 0.00068 -0.00019 -0.00028 0.00002 -0.00007 -0.00031 -0.00027 -0.00051 -0.00047 0.00155 0.00164 0.00159 0.00163 0.00173 0.00167 0.00008 0.00014 0.00000 0.00006 -0.00006 -0.00005 0.00002 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00005 0.00002 -0.00006 0.00001 -0.00003 -0.00003 -0.00002 -0.00003 0.00005 0.00005 -0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="145">-0.00010 0.00005 0.00005 -0.00006 -0.00001 0.00007 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00003 0.00004 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00013 0.00005 0.00000 -0.00005 -0.00004 -0.00001 0.00005 0.00009 -0.00005 -0.00005 -0.00007 -0.00007 0.00002 0.00005 0.00004 0.00003 -0.00007 0.00007 -0.00001 0.00011 -0.00009 -0.00002 -0.00006 0.00000 0.00006 -0.00010 0.00004 0.00002 -0.00007 0.00007 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00082 -0.00091 -0.00087 0.00075 0.00084 0.00057 0.00059 0.00059 -0.00064 -0.00067 -0.00005 0.00003 -0.00014 -0.00006 -0.00003 0.00006 0.00005 0.00015 0.00031 0.00020 0.00030 0.00033 0.00022 0.00032 0.00030 0.00020 0.00030 -0.00009 -0.00005 -0.00018 -0.00014 -0.00019 -0.00027 -0.00010 -0.00018 0.00003 0.00015 0.00007 0.00000 0.00012 0.00004 0.00009 0.00005 0.00000 -0.00004 -0.00007 -0.00014 0.00003 -0.00005 -0.00006 -0.00001 -0.00002 0.00003 0.00000 -0.00007 0.00008 0.00001 0.00008 0.00007 0.00004 0.00002 -0.00006 -0.00004 0.00001 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="145">-0.00007 0.00001 0.00004 -0.00006 -0.00002 0.00005 0.00002 -0.00003 0.00004 -0.00002 0.00001 -0.00002 -0.00003 0.00003 -0.00006 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00034 0.00017 -0.00003 0.00009 -0.00006 -0.00014 -0.00005 0.00011 0.00019 -0.00008 -0.00003 -0.00017 -0.00002 0.00001 0.00010 0.00001 0.00007 -0.00002 -0.00006 0.00008 0.00023 -0.00018 -0.00005 -0.00011 0.00013 -0.00002 -0.00001 -0.00008 0.00004 -0.00013 0.00005 0.00013 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00194 -0.00207 -0.00205 0.00178 0.00167 0.00116 0.00114 0.00106 -0.00135 -0.00130 -0.00049 -0.00046 -0.00018 -0.00015 0.00098 0.00116 0.00068 0.00085 0.00088 0.00080 0.00097 0.00084 0.00077 0.00094 0.00088 0.00081 0.00098 -0.00028 -0.00033 -0.00016 -0.00021 -0.00051 -0.00054 -0.00062 -0.00065 0.00158 0.00179 0.00166 0.00163 0.00185 0.00171 0.00017 0.00019 0.00000 0.00002 -0.00013 -0.00019 0.00005 -0.00002 -0.00006 -0.00001 -0.00008 -0.00003 -0.00005 -0.00005 0.00002 0.00002 0.00006 0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="145">3.56488 3.52892 2.78871 2.66889 2.40479 2.64457 2.68929 1.93876 2.88678 2.08323 2.08019 2.08327 2.09145 2.60180 2.83974 2.84534 2.08962 2.08998 2.07391 2.68904 2.68646 2.66183 2.07507 2.66796 2.06110 2.67361 2.07051 2.67124 2.07105 2.06957 1.74140 2.07240 2.24678 2.02951 2.00677 1.91872 1.85022 1.89321 1.94293 1.93728 1.91891 1.95121 1.81360 1.90706 1.93883 1.93542 1.91388 2.15295 1.98277 2.14609 2.16263 1.89816 2.22238 2.13657 2.15771 1.98885 1.91804 1.89937 1.93890 1.87124 1.92802 1.90676 2.03977 2.15715 2.08626 2.10200 2.09020 2.09098 2.08161 2.08231 2.11926 2.09899 2.08584 2.09835 2.11796 2.07387 2.09135 2.07954 2.10048 2.10317 -0.61324 -2.71510 1.50798 0.02531 -3.06138 -1.03967 -3.13203 1.10945 0.34432 -2.79246 -0.08967 3.06337 3.03422 -0.09593 -3.12871 0.01177 0.03040 -3.11231 1.13649 -3.12950 -0.99646 -3.10184 -1.08464 1.04840 -0.95817 1.05903 -3.09112 0.13495 -3.01237 -3.06661 0.06925 2.65521 -0.49799 -0.43173 2.69826 1.11442 -0.92977 -3.02973 -2.02215 2.21685 0.11688 3.13872 0.00222 -0.00180 -3.13830 -3.13568 0.01003 0.00477 -3.13271 -0.00142 -3.14076 3.13508 -0.00427 -0.00463 3.13988 3.13276 -0.00592 0.00163 -3.14084 3.14095 -0.00152 0.00143 -3.13929 3.14008 -0.00064</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">0.000048 0.000011 0.004473 0.001076</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">-7.360465e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 10 10 10 11 11 12 12 13 13 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">5 7 6 8 9 9 11 24 6 17 18 19 20 8 9 10 21 22 23 12 13 14 25 15 26 16 27 16 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.8865 1.8674 1.4757 1.4123 1.2726 1.3994 1.4231 1.026 1.5276 1.1024 1.1008 1.1024 1.1068 1.3768 1.5028 1.5057 1.1058 1.106 1.0975 1.423 1.4216 1.4086 1.0981 1.4118 1.0907 1.4148 1.0957 1.4136 1.096 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">5 6 9 9 11 1 1 1 6 6 17 2 2 2 5 5 19 1 1 8 2 2 7 3 3 4 8 8 8 21 21 22 4 4 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">7 8 11 24 24 6 17 18 17 18 18 5 19 20 19 20 20 8 9 9 7 10 10 4 7 7 21 22 23 22 23 23 12 13 13 14 25 25 15 26 26 16 27 27 16 28 28 15 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="50">99.7947 118.7302 128.7329 116.2769 114.9831 109.9426 106.013 108.4666 111.3105 111.0026 109.9472 111.8059 103.913 109.2657 111.0809 110.8909 109.6532 123.3562 113.6074 122.9573 123.8967 108.7666 127.3361 122.4226 123.6201 113.9538 109.896 108.8304 111.0887 107.2219 110.4649 109.2417 116.8696 123.597 119.5333 120.4356 119.76 119.8037 119.2677 119.3089 121.4229 120.2641 119.5089 120.227 121.3503 118.8233 119.8262 119.1484 120.3485 120.5031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">7 7 7 5 5 8 8 8 6 6 11 11 24 24 9 9 24 24 1 1 1 17 17 17 18 18 18 1 1 9 9 1 1 8 8 2 2 2 7 7 7 4 4 13 13 4 4 12 12 11 11 25 25 11 11 26 26 12 12 27 27 13 13 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">5 5 5 7 7 6 6 6 8 8 9 9 9 9 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">6 17 18 8 9 5 19 20 7 10 3 7 3 7 12 13 12 13 2 19 20 2 19 20 2 19 20 2 10 2 10 3 4 3 4 21 22 23 21 22 23 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">-35.0247 -155.4452 86.5184 1.348 -175.4997 -59.6348 -179.5173 63.5059 19.8057 -159.9215 -5.1092 175.5447 173.8586 -5.4875 -179.3182 0.6079 1.7029 -178.371 65.0662 -179.3531 -57.1484 -177.7704 -62.1896 60.0151 -54.9493 60.6314 -177.1639 7.7479 -172.577 -175.695 3.9802 152.1612 -28.5017 -24.7008 154.6364 63.7608 -53.3745 -173.6856 -115.9544 126.9103 6.5992 179.8259 0.1165 -0.1034 -179.8128 -179.654 0.5856 0.2702 -179.4901 -0.0783 -179.9518 179.631 -0.2425 -0.2625 179.9043 179.4926 -0.3405 0.0897 -179.9593 179.9623 -0.0867 0.0822 -179.8686 179.9137</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-2.3369"
                                 y3="1.6023"
                                 z3="0.7960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.7201"
                                 y3="-0.7224"
                                 z3="-0.7880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.0630"
                                 y3="-0.6780"
                                 z3="1.8020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.5740"
                                 y3="0.2577"
                                 z3="-0.2631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.0929"
                                 y3="1.3344"
                                 z3="0.4611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.2143"
                                 y3="0.6145"
                                 z3="-0.8656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.7143"
                                 y3="0.0591"
                                 z3="0.3226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.4166"
                                 y3="-0.8774"
                                 z3="-0.3485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.3145"
                                 y3="-0.1667"
                                 z3="0.7137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.8859"
                                 y3="-2.2439"
                                 z3="-0.6849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.9885"
                                 y3="0.1960"
                                 z3="-0.2268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.7144"
                                 y3="0.6730"
                                 z3="-1.3048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.6136"
                                 y3="-0.3392"
                                 z3="0.8865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.1076"
                                 y3="0.6130"
                                 z3="-1.2685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.0067"
                                 y3="-0.3992"
                                 z3="0.9230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.7536"
                                 y3="0.0769"
                                 z3="-0.1547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.6000"
                                 y3="2.3027"
                                 z3="0.4281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.5208"
                                 y3="0.7388"
                                 z3="1.2740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.2736"
                                 y3="0.5403"
                                 z3="-1.1352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.7179"
                                 y3="1.1472"
                                 z3="-1.6872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.8560"
                                 y3="-2.3729"
                                 z3="-1.7720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.5455"
                                 y3="-3.0123"
                                 z3="-0.2677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.8804"
                                 y3="-2.4346"
                                 z3="-0.3010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.1829"
                                 y3="0.6635"
                                 z3="-1.1112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.2209"
                                 y3="1.0926"
                                 z3="-2.1770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.1053"
                                 y3="-0.7270"
                                 z3="1.7569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.6893"
                                 y3="0.9836"
                                 z3="-2.1074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.5112"
                                 y3="-0.8165"
                                 z3="1.7897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.8383"
                                 y3="0.0301"
                                 z3="-0.1263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 13 N 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.19889999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6,13H,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,16,14,15,12,13,6,5,8,11,7,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1/rA:29SOO1NCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s3s4s7;s8;s4;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s10;s10;s10;s4;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1744724 0.2295311 0.2239913</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            size="194">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="194">0.74101 1.22740 0.97706 1.00784 1.07662 0.83548 1.79131 1.79704 1.80992 0.21162 0.21101 0.20895 0.61569 0.68508 0.84971 0.30668 0.47549 0.85484 1.13226 0.85942 0.94306 0.88664 1.07734 1.09436 1.29058 0.24032 0.25915 0.44703 1.13246 0.85919 0.97363 0.84902 1.32677 1.01937 1.05527 0.41617 0.33481 0.22847 1.15915 0.83104 0.82670 0.74551 0.97873 1.12701 1.01874 0.11976 0.42349 0.20052 1.17420 0.81422 0.72083 0.75711 0.83930 0.95444 0.91477 0.11686 0.23830 0.17073 1.17431 0.81421 0.74556 0.57559 0.95457 0.74815 0.92167 0.22371 0.05739 0.09098 1.17410 0.81392 0.72456 0.63614 0.91589 0.88568 0.90002 0.19042 0.07243 0.30472 1.17437 0.81408 0.76507 0.23081 0.76317 0.92940 0.85302 -0.01675 -0.11476 0.12724 1.17440 0.81388 0.78510 0.27121 0.91106 0.77970 0.84607 0.08270 0.14772 0.05844 1.17415 0.81428 0.72595 0.71343 0.94064 0.87804 0.93556 0.22191 0.16342 0.21188 1.17433 0.81403 0.77030 0.24500 0.81881 0.84506 0.94518 -0.12340 0.12271 -0.13208 1.17428 0.81410 0.74729 0.52633 0.93345 0.82324 0.90366 0.13239 0.23876 0.16169 1.17428 0.81406 0.75204 0.52999 0.94037 0.80057 0.92044 0.02298 0.21660 0.16731 1.17438 0.81413 0.75738 0.50014 0.92328 0.79009 0.91044 0.00210 0.21230 0.12253 1.17439 0.81406 0.75591 0.52895 0.93231 0.78182 0.90749 0.01558 0.21932 0.12216 1.17437 0.81415 0.75488 0.51031 0.94528 0.79421 0.89090 0.15653 0.19535 0.01671 0.50990 0.23213 0.50917 0.19318 0.51853 0.24928 0.51563 0.25478 0.51210 0.25278 0.50943 0.24340 0.51230 0.23021 0.49501 0.18399 0.51977 0.24972 0.51044 0.17415 0.52026 0.24786 0.52042 0.24496 0.52032 0.24642</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2650 1.5307 -3.6957</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1955</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.7101 -101.7867 -102.2597</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.2212 0.9015 -3.4692</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.5421 -6.5345 -7.0075 -7.2212 0.9015 -3.4692</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">39.0929 -40.4027 -28.6830 4.5789 30.0699 1.3727 33.9752 -2.6383 -6.9212 -6.5791</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4741.6253 -740.0898 -614.9448 -122.6798 12.1108 86.3891 -21.7359 39.6551 -38.5094 -1031.7984 -954.8230 -228.1222 -79.8890 9.1399 30.3658</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="-1.906461"
                                 y3="1.618614"
                                 z3="0.007226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.026813"
                                 y3="-0.777887"
                                 z3="-0.351161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.134738"
                                 y3="-1.747005"
                                 z3="0.712333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.706006"
                                 y3="0.294645"
                                 z3="-0.284053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.788863"
                                 y3="1.684873"
                                 z3="-0.097739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.303194"
                                 y3="0.536086"
                                 z3="-0.963364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.652993"
                                 y3="-0.23152"
                                 z3="0.003291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.685939"
                                 y3="-1.136926"
                                 z3="-0.090645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.219492"
                                 y3="-0.642953"
                                 z3="0.187903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.604115"
                                 y3="-2.633646"
                                 z3="0.051539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.125903"
                                 y3="0.268238"
                                 z3="-0.192351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.827181"
                                 y3="1.372689"
                                 z3="-0.752076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.85512"
                                 y3="-0.787064"
                                 z3="0.420487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.233805"
                                 y3="1.425411"
                                 z3="-0.699736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.264392"
                                 y3="-0.715984"
                                 z3="0.467141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.964265"
                                 y3="0.379733"
                                 z3="-0.08761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.034371"
                                 y3="2.663033"
                                 z3="-0.542974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.197349"
                                 y3="1.623544"
                                 z3="0.922607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.40211"
                                 y3="0.563735"
                                 z3="-1.046878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.852141"
                                 y3="0.570463"
                                 z3="-1.97346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.879161"
                                 y3="-3.117994"
                                 z3="-0.90371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.340745"
                                 y3="-2.961097"
                                 z3="0.808715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.599885"
                                 y3="-2.946215"
                                 z3="0.365057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.318627"
                                 y3="1.107076"
                                 z3="-0.776487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.267503"
                                 y3="2.191346"
                                 z3="-1.223606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.314345"
                                 y3="-1.635842"
                                 z3="0.840898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.758269"
                                 y3="2.283398"
                                 z3="-1.134811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.819175"
                                 y3="-1.532782"
                                 z3="0.942717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.057903"
                                 y3="0.419629"
                                 z3="-0.045554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 13 N 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.19889999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6,13H,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,16,14,15,12,13,6,5,8,11,7,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1/rA:29SOO1NCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s3s4s7;s8;s4;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s10;s10;s10;s4;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 3.219868 0.000000 3.998882 4.403262 0.000000 2.943251 4.853289 2.342535 0.000000 1.886489 2.487173 5.275286 4.708640 0.000000 2.803255 1.475705 5.264571 5.060814 1.527598 0.000000 1.867420 2.461539 2.448554 2.433988 2.871360 2.923560 0.000000 2.865339 1.412346 2.995528 3.686746 3.029693 2.485180 1.376794 0.000000 2.827224 3.847661 1.272571 1.399421 4.270922 4.403654 1.502759 2.530803 0.000000 4.309339 2.372779 2.953658 4.432202 4.480571 3.736857 2.584022 1.505683 3.109322 0.000000 4.257148 6.243038 2.973952 1.423100 6.082784 6.480701 3.816817 5.013846 2.544747 5.554591 0.000000 4.800457 7.194648 4.373355 2.424996 6.655648 7.182395 4.818302 6.093452 3.772080 6.796727 1.422989 0.000000 5.350768 6.925065 2.899506 2.507022 7.107850 7.409941 4.561334 5.575571 3.086762 5.774879 1.421615 2.457685 0.000000 6.183850 8.556509 5.372198 3.727840 8.049405 8.587244 6.155816 7.404014 4.989778 7.987335 2.457589 1.408585 2.837379 0.000000 6.613721 8.331719 4.263468 3.774622 8.422477 8.775964 5.955276 6.985372 4.493164 7.143286 2.444741 2.813294 1.411835 2.438876 0.000000 6.982170 9.069125 5.337345 4.263636 8.849900 9.310058 6.646051 7.799095 5.290853 8.147403 2.842481 2.448388 2.463345 1.414819 1.413566 0.000000 2.433419 3.446270 6.197233 5.305420 1.102409 2.184695 3.787849 4.057407 5.100689 5.518504 6.618682 6.984956 7.765082 8.361760 9.017070 9.294959 0.000000 2.467005 2.723681 5.492886 5.221580 1.100785 2.179600 3.280267 3.306242 4.636825 4.628264 6.562279 7.225754 7.469971 8.588109 8.791013 9.300687 1.804169 0.000000 3.800456 2.043383 6.252282 6.161445 2.181830 1.102432 3.973810 3.344281 5.462629 4.388456 7.582118 8.274210 8.494684 9.680592 9.867685 10.412290 2.555715 2.540377 0.000000 2.967728 2.116699 5.336605 4.868971 2.182715 1.106763 3.063817 2.796461 4.397728 3.990552 6.245054 6.837302 7.249911 8.230179 8.572607 9.017861 2.541328 3.100863 1.805825 0.000000 4.920508 2.664304 3.684398 4.988337 4.954258 3.922210 3.264639 2.150125 3.793585 1.105777 6.084674 7.263027 6.329984 8.442655 7.660237 8.626670 5.906344 5.249308 4.465523 3.961789 0.000000 4.865522 2.565620 3.682702 5.307560 4.754735 4.036937 3.308746 2.136637 3.937184 1.105968 6.427673 7.698122 6.577680 8.882043 7.936958 8.996540 5.825720 4.665370 4.485186 4.524814 1.780471 0.000000 4.589084 3.332355 2.137200 4.030094 5.143226 4.604237 2.739208 2.158866 2.691075 1.097483 4.952263 6.284890 4.950967 7.367282 6.274878 7.372578 6.181820 5.285866 5.363788 4.786266 1.809923 1.796565 0.000000 2.413896 4.755716 3.224310 1.025961 4.203096 4.660706 2.507425 3.812262 2.069352 4.818822 2.076322 2.522695 3.384421 3.928849 4.520976 4.752423 4.628620 4.852597 5.752840 4.372185 5.300306 5.696832 4.627416 0.000000 4.389185 7.013980 4.879257 2.630304 6.180911 6.780978 4.769261 6.074338 4.026257 6.974181 2.186751 1.098079 3.452427 2.174268 3.911363 3.441649 6.356050 6.835418 7.842405 6.374918 7.401322 7.882286 6.623826 2.274571 0.000000 5.394599 6.509023 2.186223 2.753008 7.011229 7.194752 4.291093 5.110727 2.798671 5.080349 2.174542 3.442648 1.090691 3.927996 2.188268 3.456406 7.791124 7.282337 8.242907 7.128390 5.675644 5.808388 4.155081 3.757981 4.348762 0.000000 6.794470 9.336126 6.405710 4.593447 8.630597 9.229984 6.980285 8.258640 5.923783 8.932494 3.446513 2.169096 3.933022 1.095670 3.436053 2.182430 8.820709 9.212571 10.305255 8.819107 9.357284 9.842563 8.368069 4.606794 2.494048 5.023607 0.000000 7.486028 8.971928 4.694988 4.665041 9.248468 9.546254 6.668190 7.586256 5.172011 7.557204 3.433040 3.909236 2.164794 3.433834 1.095953 2.177232 9.909461 9.553036 10.622078 9.387196 8.073819 8.285067 6.598168 5.493582 5.007305 2.509016 4.345464 0.000000 8.054282 10.160165 6.352368 5.358666 9.927858 10.402320 7.738495 8.881423 6.370971 9.184905 3.937651 3.441665 3.454146 2.183320 2.183840 1.095174 10.350569 10.370966 11.504578 10.096957 9.649991 10.024653 8.374917 5.826331 4.346713 4.361764 2.519754 2.514565 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1214113 0.2317031 0.1974882</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= 190 191 191 191 191 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8001 NPrTT= 40277 LenC2= 7068 LenP2D= 22772.</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= 194 RedAO= T EigKep= 8.79D-04 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.04333413609</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.99355621289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.049777923195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.22107810187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.227521888981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.27239763476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051319532889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.35255187660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080154241836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.35575465326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003202776665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.35678638735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001031734090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.35687643707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090049718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.35688029947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003862399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.35690875255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028453082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.35690885880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.35690896295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.35690913854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000175597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.35690914977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.35690915077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.35690915089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.35690915088</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">-1067.35690915088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-1067.35690915</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">1.064301931838e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.852390699013e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.548127789151e+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=182739254.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133844 IEndB=      133844 NGot=   939524096 MDV=   760492183</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760492183 LenY=   760454106</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=  18915 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">-4.97701726e-01 6.02243235e-01 -1.45401960e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012800488 0.057544554 0.026443585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010728944 -0.021472943 -0.007041648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023848663 -0.021576062 0.046391912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008965638 0.001022991 -0.003495660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013545063 -0.000558153 0.000005361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022222539 0.010943827 -0.007597466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004157000 -0.015424159 -0.021355570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016019242 -0.020785253 0.000025854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012085153 0.012698703 -0.032775663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002198306 0.001030342 -0.001942918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032016309 -0.002374737 0.008834185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007781569 0.007822317 -0.017639944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020753432 -0.012703552 0.025641834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003778933 0.003851620 -0.008749718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004977509 -0.001004301 0.001624788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017017811 -0.000984477 0.000993938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000022162 0.005783266 0.000343645</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004566842 -0.003623186 0.001409578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005353259 -0.004898189 -0.002169529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005630682 0.006293139 -0.001614052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001545466 -0.002681407 -0.007259043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004790583 -0.004826245 0.001335503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004103631 0.002647910 0.003961070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006871194 0.000533840 -0.000666029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004830745 0.002620498 -0.005114893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012527454 0.000279886 0.000687235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002996552 0.002309534 -0.005144753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002045041 -0.002436547 0.005206354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006697505 -0.000033215 -0.000337958</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057544554</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013424519</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.38649199043</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.38650865595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016665520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.38650834242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000313531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.38650879220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000449781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.38650881906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.38650882102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.38650882150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.38650882152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.38650882149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000032</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">-1067.38650882</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.063019947418e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.797996247439e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.521762067595e+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=182739254.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133844 IEndB=      133844 NGot=   939524096 MDV=   760492183</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760492183 LenY=   760454106</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=  18915 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="194">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="194">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="194">-88.106536 -18.806781 -18.737589 -14.041411 -10.014747 -9.981747 -9.978634 -9.953296 -9.952925 -9.942879 -9.908093 -9.906848 -9.902655 -9.900567 -9.895882 -9.887323 -7.707704 -5.731097 -5.726338 -5.716459 -0.982813 -0.951341 -0.862809 -0.771762 -0.758168 -0.743535 -0.681981 -0.673836 -0.653385 -0.632440 -0.585798 -0.578712 -0.556372 -0.522872 -0.502489 -0.489006 -0.462986 -0.444502 -0.438934 -0.430501 -0.404173 -0.393012 -0.391116 -0.386511 -0.382198 -0.374051 -0.370162 -0.362680 -0.345829 -0.338051 -0.326745 -0.320634 -0.313950 -0.300762 -0.296488 -0.285992 -0.266951 -0.251788 -0.223909 -0.208164 -0.194497 -0.184178 -0.068329 -0.035165 -0.025759 -0.019819 -0.011445 0.043354 0.051722 0.079392 0.083774 0.098409 0.102930 0.108837 0.125611 0.129064 0.134905 0.141358 0.148883 0.149868 0.160607 0.170109 0.173811 0.181195 0.185246 0.194354 0.198381 0.211406 0.227738 0.239067 0.240693 0.250419 0.257941 0.261318 0.266533 0.276677 0.280098 0.285577 0.289882 0.301292 0.306321 0.313755 0.328538 0.333494 0.339974 0.346191 0.359940 0.362610 0.367187 0.375137 0.382725 0.386537 0.394312 0.403196 0.410122 0.422422 0.429468 0.432532 0.439832 0.461369 0.470599 0.479221 0.483276 0.493088 0.516679 0.526051 0.530991 0.545410 0.572879 0.597349 0.606314 0.622999 0.628546 0.635411 0.660768 0.696943 0.705287 0.712025 0.760325 0.783450 0.796315 0.824991 0.837307 0.850279 0.876464 0.882105 0.903626 0.912633 0.917745 0.933856 0.937176 0.970934 0.986399 1.021352 1.038472 1.040070 1.060043 1.078514 1.086983 1.114535 1.123242 1.141090 1.162113 1.177313 1.199683 1.222954 1.254064 1.291238 1.293836 1.359407 1.419194 1.490769 1.711926 1.719010 5.125761 5.148814 5.253386 7.446948 22.287420 22.350934 22.460122 22.543169 22.554270 22.562824 22.579506 22.634172 22.635590 22.677913 22.715671 22.773140 31.507585 41.522909 41.561774 191.702407</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="194">121.096076 29.116292 29.117192 22.044347 15.957554 15.958059 15.959044 15.957233 15.956431 15.954654 15.954810 15.956174 15.955839 15.956223 15.954589 15.954744 18.392575 17.452348 17.459831 17.473465 2.501973 2.437306 2.111140 1.610374 1.754835 1.648109 1.664065 1.606289 1.680359 1.849944 1.712964 1.727717 1.457144 1.605215 1.537787 1.411108 1.329977 1.330787 1.285695 1.470928 1.514584 1.298925 1.337209 1.289582 1.313367 1.347676 1.154618 1.703466 1.426480 1.745693 1.146130 1.725630 1.722730 1.383377 1.695228 1.838339 1.621501 1.882566 1.136751 2.375021 1.640223 1.849686 1.890246 1.377414 1.841736 2.070985 1.985815 2.074177 2.107735 1.430981 1.404318 1.243255 1.377590 1.730473 1.242492 1.868462 1.206205 1.218579 1.399580 1.312797 1.423351 1.533730 1.432063 1.313735 1.205842 1.614451 1.750115 1.421860 1.030860 1.247738 1.545555 1.242879 1.397485 1.423636 1.445463 1.328264 1.537889 1.570827 1.580818 1.920124 1.788258 1.322612 2.024911 1.364547 1.654890 1.610182 1.936038 1.715083 1.677502 1.655327 1.834222 1.564863 1.897171 2.052038 1.710646 2.356716 2.662279 1.781706 2.387955 1.887701 1.999949 1.813317 1.773922 2.128510 1.800447 2.402609 2.579577 3.063540 2.302189 2.261115 2.279757 2.805710 2.368802 2.471814 1.882392 2.408936 2.471724 2.951885 2.667701 2.841813 2.717038 2.607912 2.797647 2.869735 2.897618 2.764956 2.934523 2.998259 2.901164 2.801621 2.813711 2.925533 2.739939 3.011015 2.830176 2.979664 2.813395 2.615719 2.711969 2.785625 2.842517 2.757911 2.678132 2.726095 2.695396 2.693729 2.886320 2.691140 2.831530 2.882423 3.753945 3.172311 5.110963 5.315801 13.853634 13.868595 13.878518 29.773133 57.409275 57.409091 57.407884 57.403235 57.403555 57.404230 57.384202 57.392922 57.391993 57.396032 57.392801 57.381285 80.071991 105.844095 105.844878 495.272361</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.063019947418D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5593.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-26T11:37:53.000+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="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">S O O N C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.317256 -0.230138 -0.195173 -0.430653 -0.700764 -0.306158 -0.617868 0.474352 0.129743 -0.779254 0.520056 -0.455187 -0.338638 -0.206773 -0.251986 -0.252686 0.257972 0.297650 0.232197 0.229589 0.235120 0.247177 0.257490 0.320997 0.230512 0.315417 0.231872 0.234619 0.233260</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="194">-88.10654 -18.80678 -18.73759 -14.04141 -10.01475 -9.98175 -9.97863 -9.95330 -9.95293 -9.94288 -9.90809 -9.90685 -9.90265 -9.90057 -9.89588 -9.88732 -7.70770 -5.73110 -5.72634 -5.71646 -0.98281 -0.95134 -0.86281 -0.77176 -0.75817 -0.74353 -0.68198 -0.67384 -0.65338 -0.63244 -0.58580 -0.57871 -0.55637 -0.52287 -0.50249 -0.48901 -0.46299 -0.44450 -0.43893 -0.43050 -0.40417 -0.39301 -0.39112 -0.38651 -0.38220 -0.37405 -0.37016 -0.36268 -0.34583 -0.33805 -0.32674 -0.32063 -0.31395 -0.30076 -0.29649 -0.28599 -0.26695 -0.25179 -0.22391 -0.20816 -0.19450 -0.18418 -0.06833 -0.03516 -0.02576 -0.01982 -0.01144 0.04335 0.05172 0.07939 0.08377 0.09841 0.10293 0.10884 0.12561 0.12906 0.13491 0.14136 0.14888 0.14987 0.16061 0.17011 0.17381 0.18120 0.18525 0.19435 0.19838 0.21141 0.22774 0.23907 0.24069 0.25042 0.25794 0.26132 0.26653 0.27668 0.28010 0.28558 0.28988 0.30129 0.30632 0.31375 0.32854 0.33349 0.33997 0.34619 0.35994 0.36261 0.36719 0.37514 0.38273 0.38654 0.39431 0.40320 0.41012 0.42242 0.42947 0.43253 0.43983 0.46137 0.47060 0.47922 0.48328 0.49309 0.51668 0.52605 0.53099 0.54541 0.57288 0.59735 0.60631 0.62300 0.62855 0.63541 0.66077 0.69694 0.70529 0.71202 0.76033 0.78345 0.79631 0.82499 0.83731 0.85028 0.87646 0.88211 0.90363 0.91263 0.91774 0.93386 0.93718 0.97093 0.98640 1.02135 1.03847 1.04007 1.06004 1.07851 1.08698 1.11454 1.12324 1.14109 1.16211 1.17731 1.19968 1.22295 1.25406 1.29124 1.29384 1.35941 1.41919 1.49077 1.71193 1.71901 5.12576 5.14881 5.25339 7.44695 22.28742 22.35093 22.46012 22.54317 22.55427 22.56282 22.57951 22.63417 22.63559 22.67791 22.71567 22.77314 31.50759 41.52291 41.56177 191.70241</array>
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                                dictRef="g:orbitalcoeff"
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                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="194">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="194">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="194">0.74105 1.22733 0.97810 1.00756 1.07661 0.86363 1.79175 1.79134 1.81197 0.21198 0.21220 0.20912 0.61363 0.60660 0.86884 0.43042 0.44446 0.95725 1.13238 0.85932 0.94943 0.90366 1.07608 1.10065 1.24272 0.28068 0.28432 0.42494 1.13250 0.85920 0.97007 0.87112 1.29382 1.04375 1.04432 0.43009 0.26248 0.36852 1.15914 0.83110 0.82270 0.76192 0.96988 1.03526 1.11414 0.15183 0.23628 0.39446 1.17432 0.81422 0.72257 0.76330 0.78432 0.92349 0.94533 0.11752 0.15989 0.24003 1.17441 0.81422 0.74762 0.59602 0.95993 0.73034 0.89640 0.20180 0.04005 0.11911 1.17432 0.81399 0.72133 0.69764 0.89823 0.80575 0.89404 0.13558 -0.01052 0.33902 1.17453 0.81400 0.77510 0.29439 0.76672 0.92955 0.79292 -0.00832 -0.17467 0.16910 1.17451 0.81398 0.78546 0.25642 0.88887 0.82748 0.77203 0.09232 0.05502 0.12563 1.17416 0.81429 0.72498 0.72793 0.97615 0.84073 0.93059 0.24466 0.13451 0.20685 1.17440 0.81412 0.76746 0.29994 0.80649 0.92192 0.83903 -0.11433 -0.11232 0.11204 1.17434 0.81412 0.74747 0.55068 0.92409 0.88209 0.82013 0.13258 0.16223 0.24015 1.17436 0.81409 0.75277 0.54775 0.92255 0.90103 0.79981 0.03197 0.18250 0.21881 1.17442 0.81416 0.75676 0.51311 0.91377 0.89433 0.79539 -0.00158 0.13247 0.20577 1.17442 0.81412 0.75594 0.53277 0.92022 0.89061 0.79032 0.01044 0.11123 0.21398 1.17440 0.81419 0.75378 0.52804 0.93599 0.87380 0.79786 0.15002 0.04063 0.18765 0.50646 0.23714 0.50757 0.20244 0.51318 0.25138 0.51060 0.25596 0.50597 0.26198 0.50410 0.25605 0.49930 0.19526 0.49203 0.19204 0.51557 0.26373 0.50599 0.18513 0.51613 0.25908 0.51584 0.25877 0.51580 0.25651</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">S O O N C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">0.156152 -0.254179 -0.275877 -0.476725 -0.644982 -0.279895 -0.469377 0.466687 0.208277 -0.774838 0.491266 -0.447893 -0.345643 -0.198588 -0.214050 -0.256369 0.256401 0.289993 0.235445 0.233446 0.232058 0.239848 0.305440 0.315937 0.220701 0.308884 0.224792 0.225398 0.227691</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">-1.07620026e+00 1.19584836e+00 -8.94324408e-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">-2.7354 3.0395 -2.2731</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6785</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.1787 -98.0410 -103.1688</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.7528 3.6854 -3.7683</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.9508 -3.9115 -9.0393 -5.7528 3.6854 -3.7683</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">25.4765 -9.2894 30.4867 4.6038 37.1857 -0.1973 -1.7538 -3.5103 1.7479 -8.2721</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5124.1486 -1137.7520 -265.1399 -277.6306 18.8735 -78.3059 76.8504 -51.5827 96.5610 -1053.5934 -1011.2676 -235.2861 -52.9016 -30.9429 -30.3450</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">-1067.3865088</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.512E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.343E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.6285963,-2.908092,-6.7205043,-4.2771012,2.7400046,-2.8016479</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H13N1O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0762003 1.1958484 -0.8943244</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="-1.90646134"
                        y3="1.61861405"
                        z3="0.00722608">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000003131 0.000014228 -0.000018810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000010792 -0.000023186 0.000022274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000023351 0.000021776 -0.000010185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000003907 0.000006890 -0.000012785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000019022 -0.000001298 0.000011399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000016792 0.000017775 -0.000038193</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000039189 -0.000006994 0.000012803</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000025745 0.000005499 -0.000008599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000052942 -0.000011427 0.000021382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000024094 -0.000004152 -0.000015339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008552 0.000008536 0.000002930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003660 -0.000009381 0.000006124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005650 -0.000003752 -0.000003004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000695 -0.000005945 -0.000000107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000009426 -0.000005425 -0.000001744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000005102 -0.000005463 0.000000246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000009223 0.000007288 0.000014932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000006817 0.000000043 -0.000001702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000011587 0.000001969 0.000003636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007163 0.000003507 0.000009574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000024639 0.000009363 0.000000509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000016925 0.000000364 -0.000005782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000020274 0.000012473 0.000008521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000012307 -0.000005457 -0.000000450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003001 -0.000004216 0.000002369</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000584 -0.000002154 -0.000002662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003102 -0.000008438 0.000002534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001196 -0.000004173 -0.000001155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001721 -0.000008246 0.000001283</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.02681339"
                        y3="-0.77788715"
                        z3="-0.35116091"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.13473814"
                        y3="-1.74700481"
                        z3="0.7123329"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.70600638"
                        y3="0.29464547"
                        z3="-0.28405327"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.78886256"
                        y3="1.6848729"
                        z3="-0.09773884"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.30319369"
                        y3="0.53608642"
                        z3="-0.96336426"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.65299339"
                        y3="-0.23152023"
                        z3="0.00329117"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.68593917"
                        y3="-1.13692607"
                        z3="-0.09064545"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.21949166"
                        y3="-0.64295282"
                        z3="0.18790277"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.60411465"
                        y3="-2.63364621"
                        z3="0.0515386"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.12590312"
                        y3="0.26823785"
                        z3="-0.19235057"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.82718136"
                        y3="1.37268921"
                        z3="-0.75207608"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.85511958"
                        y3="-0.78706373"
                        z3="0.42048688"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.23380539"
                        y3="1.42541145"
                        z3="-0.69973586"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.2643919"
                        y3="-0.71598443"
                        z3="0.46714133"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.96426463"
                        y3="0.37973302"
                        z3="-0.08761003"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.03437114"
                        y3="2.66303256"
                        z3="-0.54297404"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.19734907"
                        y3="1.6235444"
                        z3="0.92260675"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.40211019"
                        y3="0.56373539"
                        z3="-1.0468779"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.85214103"
                        y3="0.57046312"
                        z3="-1.97346036"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.87916083"
                        y3="-3.11799364"
                        z3="-0.90370959"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.34074491"
                        y3="-2.96109661"
                        z3="0.80871523"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.59988538"
                        y3="-2.94621493"
                        z3="0.36505705"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.31862693"
                        y3="1.10707576"
                        z3="-0.77648656"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.26750306"
                        y3="2.19134551"
                        z3="-1.22360561"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.31434491"
                        y3="-1.635842"
                        z3="0.84089813"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.75826912"
                        y3="2.28339776"
                        z3="-1.13481057"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.81917469"
                        y3="-1.53278169"
                        z3="0.94271715"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.0579032"
                        y3="0.41962943"
                        z3="-0.04555411"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.19889999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6,13H,7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,16,14,15,12,13,6,5,8,11,7,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1/rA:29SOO1NCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s3s4s7;s8;s4;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s10;s10;s10;s4;s12;s13;s14;s15;s16;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000021307</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H13NO2S)]</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="-1.90646"
                        y3="1.61861"
                        z3="0.00723"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.02681"
                        y3="-0.77789"
                        z3="-0.35116"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.13474"
                        y3="-1.74701"
                        z3="0.71233"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.70601"
                        y3="0.29465"
                        z3="-0.28405"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.78886"
                        y3="1.68487"
                        z3="-0.09774"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.30319"
                        y3="0.53609"
                        z3="-0.96336"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.65299"
                        y3="-0.23152"
                        z3="0.00329"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.68594"
                        y3="-1.13693"
                        z3="-0.09065"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.21949"
                        y3="-0.64295"
                        z3="0.1879"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.60412"
                        y3="-2.63365"
                        z3="0.05154"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.1259"
                        y3="0.26824"
                        z3="-0.19235"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.82718"
                        y3="1.37269"
                        z3="-0.75208"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.85512"
                        y3="-0.78706"
                        z3="0.42049"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.23381"
                        y3="1.42541"
                        z3="-0.69974"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.26439"
                        y3="-0.71598"
                        z3="0.46714"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.96427"
                        y3="0.37973"
                        z3="-0.08761"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.03437"
                        y3="2.66303"
                        z3="-0.54297"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.19735"
                        y3="1.62354"
                        z3="0.92261"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.40211"
                        y3="0.56374"
                        z3="-1.04688"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.85214"
                        y3="0.57046"
                        z3="-1.97346"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.87916"
                        y3="-3.11799"
                        z3="-0.90371"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.34075"
                        y3="-2.9611"
                        z3="0.80872"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.59989"
                        y3="-2.94622"
                        z3="0.36506"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.31863"
                        y3="1.10708"
                        z3="-0.77649"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.2675"
                        y3="2.19135"
                        z3="-1.22361"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.31435"
                        y3="-1.63584"
                        z3="0.8409"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.75827"
                        y3="2.2834"
                        z3="-1.13481"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.81918"
                        y3="-1.53278"
                        z3="0.94272"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.0579"
                        y3="0.41963"
                        z3="-0.04555"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
               </bondArray>
               <formula concise="C 12 H 13 N 1 O 2 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.19889999999992</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/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6,13H,7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,16,14,15,12,13,6,5,8,11,7,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1/rA:29SOO1NCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s3s4s7;s8;s4;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s10;s10;s10;s4;s12;s13;s14;s15;s16;/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-30997.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=000021307-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">000021307</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">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 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="29">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000273 0.000051 0.031038 0.012382</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">-3.165264e-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">1145.8277304665</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">448</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.906461"
                                 y3="1.618614"
                                 z3="0.007226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.026813"
                                 y3="-0.777887"
                                 z3="-0.351161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.134738"
                                 y3="-1.747005"
                                 z3="0.712333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.706006"
                                 y3="0.294645"
                                 z3="-0.284053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.788863"
                                 y3="1.684873"
                                 z3="-0.097739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.303194"
                                 y3="0.536086"
                                 z3="-0.963364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.652993"
                                 y3="-0.23152"
                                 z3="0.003291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.685939"
                                 y3="-1.136926"
                                 z3="-0.090645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.219492"
                                 y3="-0.642953"
                                 z3="0.187903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.604115"
                                 y3="-2.633646"
                                 z3="0.051539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.125903"
                                 y3="0.268238"
                                 z3="-0.192351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.827181"
                                 y3="1.372689"
                                 z3="-0.752076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.85512"
                                 y3="-0.787064"
                                 z3="0.420487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.233805"
                                 y3="1.425411"
                                 z3="-0.699736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.264392"
                                 y3="-0.715984"
                                 z3="0.467141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.964265"
                                 y3="0.379733"
                                 z3="-0.08761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.034371"
                                 y3="2.663033"
                                 z3="-0.542974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.197349"
                                 y3="1.623544"
                                 z3="0.922607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.40211"
                                 y3="0.563735"
                                 z3="-1.046878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.852141"
                                 y3="0.570463"
                                 z3="-1.97346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.879161"
                                 y3="-3.117994"
                                 z3="-0.90371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.340745"
                                 y3="-2.961097"
                                 z3="0.808715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.599885"
                                 y3="-2.946215"
                                 z3="0.365057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.318627"
                                 y3="1.107076"
                                 z3="-0.776487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.267503"
                                 y3="2.191346"
                                 z3="-1.223606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.314345"
                                 y3="-1.635842"
                                 z3="0.840898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.758269"
                                 y3="2.283398"
                                 z3="-1.134811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.819175"
                                 y3="-1.532782"
                                 z3="0.942717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.057903"
                                 y3="0.419629"
                                 z3="-0.045554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 13 N 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.19889999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6,13H,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,16,14,15,12,13,6,5,8,11,7,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1/rA:29SOO1NCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s3s4s7;s8;s4;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s10;s10;s10;s4;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 3.219868 0.000000 3.998882 4.403262 0.000000 2.943250 4.853288 2.342534 0.000000 1.886490 2.487173 5.275287 4.708640 0.000000 2.803255 1.475705 5.264571 5.060814 1.527598 0.000000 1.867420 2.461539 2.448554 2.433987 2.871360 2.923561 0.000000 2.865339 1.412346 2.995528 3.686746 3.029693 2.485180 1.376794 0.000000 2.827224 3.847660 1.272571 1.399421 4.270922 4.403654 1.502759 2.530802 0.000000 4.309339 2.372779 2.953658 4.432202 4.480571 3.736857 2.584022 1.505683 3.109322 0.000000 4.257148 6.243037 2.973953 1.423100 6.082784 6.480701 3.816817 5.013846 2.544748 5.554591 0.000000 4.800457 7.194647 4.373355 2.424996 6.655648 7.182395 4.818301 6.093451 3.772080 6.796727 1.422988 0.000000 5.350769 6.925065 2.899507 2.507023 7.107851 7.409941 4.561334 5.575571 3.086762 5.774880 1.421615 2.457685 0.000000 6.183849 8.556508 5.372198 3.727840 8.049405 8.587243 6.155815 7.404014 4.989778 7.987334 2.457588 1.408584 2.837379 0.000000 6.613720 8.331718 4.263469 3.774622 8.422477 8.775965 5.955276 6.985372 4.493164 7.143286 2.444741 2.813294 1.411834 2.438875 0.000000 6.982170 9.069125 5.337345 4.263637 8.849901 9.310058 6.646051 7.799095 5.290853 8.147404 2.842481 2.448388 2.463345 1.414819 1.413565 0.000000 2.433420 3.446270 6.197233 5.305419 1.102409 2.184696 3.787849 4.057408 5.100689 5.518504 6.618682 6.984956 7.765083 8.361759 9.017070 9.294959 0.000000 2.467005 2.723681 5.492886 5.221579 1.100785 2.179600 3.280267 3.306242 4.636825 4.628263 6.562279 7.225753 7.469972 8.588109 8.791013 9.300687 1.804169 0.000000 3.800456 2.043383 6.252282 6.161444 2.181830 1.102432 3.973810 3.344281 5.462628 4.388455 7.582118 8.274210 8.494685 9.680591 9.867684 10.412290 2.555715 2.540377 0.000000 2.967728 2.116698 5.336604 4.868971 2.182715 1.106763 3.063817 2.796461 4.397727 3.990552 6.245054 6.837301 7.249911 8.230178 8.572607 9.017861 2.541328 3.100863 1.805825 0.000000 4.920509 2.664304 3.684399 4.988337 4.954259 3.922210 3.264639 2.150126 3.793585 1.105778 6.084675 7.263027 6.329985 8.442655 7.660237 8.626671 5.906345 5.249308 4.465523 3.961789 0.000000 4.865522 2.565620 3.682702 5.307560 4.754735 4.036937 3.308747 2.136637 3.937184 1.105967 6.427673 7.698122 6.577681 8.882043 7.936959 8.996540 5.825720 4.665370 4.485186 4.524814 1.780471 0.000000 4.589084 3.332356 2.137200 4.030093 5.143227 4.604237 2.739209 2.158866 2.691075 1.097484 4.952263 6.284889 4.950967 7.367282 6.274878 7.372578 6.181821 5.285866 5.363788 4.786266 1.809924 1.796565 0.000000 2.413896 4.755716 3.224311 1.025962 4.203097 4.660706 2.507425 3.812262 2.069353 4.818822 2.076321 2.522695 3.384422 3.928848 4.520976 4.752424 4.628620 4.852597 5.752840 4.372185 5.300307 5.696832 4.627416 0.000000 4.389185 7.013980 4.879258 2.630306 6.180911 6.780979 4.769260 6.074338 4.026258 6.974181 2.186751 1.098080 3.452428 2.174268 3.911363 3.441650 6.356049 6.835418 7.842405 6.374918 7.401323 7.882287 6.623826 2.274571 0.000000 5.394599 6.509023 2.186223 2.753007 7.011229 7.194752 4.291093 5.110727 2.798671 5.080349 2.174542 3.442648 1.090691 3.927996 2.188268 3.456406 7.791125 7.282337 8.242907 7.128390 5.675644 5.808389 4.155081 3.757981 4.348763 0.000000 6.794469 9.336125 6.405711 4.593448 8.630598 9.229984 6.980284 8.258640 5.923783 8.932494 3.446513 2.169096 3.933022 1.095671 3.436053 2.182431 8.820709 9.212571 10.305255 8.819106 9.357285 9.842563 8.368069 4.606794 2.494048 5.023608 0.000000 7.486028 8.971928 4.694989 4.665042 9.248469 9.546255 6.668190 7.586256 5.172012 7.557204 3.433040 3.909236 2.164794 3.433834 1.095954 2.177232 9.909461 9.553036 10.622078 9.387196 8.073820 8.285067 6.598168 5.493582 5.007306 2.509016 4.345465 0.000000 8.054281 10.160164 6.352368 5.358666 9.927858 10.402320 7.738495 8.881423 6.370971 9.184905 3.937651 3.441665 3.454146 2.183320 2.183839 1.095173 10.350569 10.370966 11.504578 10.096957 9.649991 10.024653 8.374916 5.826331 4.346714 4.361764 2.519755 2.514565 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H13NO2S</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="-1.636176"
                                 y3="-1.586323"
                                 z3="-0.479319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.855291"
                                 y3="0.617585"
                                 z3="0.286103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.288758"
                                 y3="1.918518"
                                 z3="-0.437184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.91579"
                                 y3="-0.261204"
                                 z3="0.148571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.516505"
                                 y3="-1.735047"
                                 z3="-0.446274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.094473"
                                 y3="-0.800913"
                                 z3="0.615283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.454655"
                                 y3="0.232874"
                                 z3="-0.098755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.523736"
                                 y3="1.066093"
                                 z3="0.142848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.034321"
                                 y3="0.720558"
                                 z3="-0.154432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.496683"
                                 y3="2.562815"
                                 z3="0.304636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.33532"
                                 y3="-0.16959"
                                 z3="0.106673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.065898"
                                 y3="-1.339799"
                                 z3="0.45562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.036906"
                                 y3="1.010871"
                                 z3="-0.26113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.474335"
                                 y3="-1.333996"
                                 z3="0.43609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.44857"
                                 y3="0.997647"
                                 z3="-0.278673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.177519"
                                 y3="-0.16306"
                                 z3="0.067101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.734041"
                                 y3="-2.790239"
                                 z3="-0.212708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.903735"
                                 y3="-1.48409"
                                 z3="-1.445674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-5.193111"
                                 y3="-0.881392"
                                 z3="0.658555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.665529"
                                 y3="-1.022006"
                                 z3="1.611299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.811933"
                                 y3="2.836392"
                                 z3="1.328608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.228014"
                                 y3="3.010637"
                                 z3="-0.393772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.498428"
                                 y3="2.965215"
                                 z3="0.090086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.549038"
                                 y3="-1.16832"
                                 z3="0.457166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.527737"
                                 y3="-2.254569"
                                 z3="0.737323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.473395"
                                 y3="1.90817"
                                 z3="-0.519811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.021575"
                                 y3="-2.243796"
                                 z3="0.706807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.982005"
                                 y3="1.911245"
                                 z3="-0.564858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.272555"
                                 y3="-0.157203"
                                 z3="0.050801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 13 N 1 O 2 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.19889999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6,13H,7-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,16,14,15,12,13,6,5,8,11,7,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1/rA:29SOO1NCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s3s4s7;s8;s4;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s10;s10;s10;s4;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1214113 0.2317031 0.1974882</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= 8001 NPrTT= 40277 LenC2= 7068 LenP2D= 22772.</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= 194 RedAO= T EigKep= 8.79D-04 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.07903862668</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1066.82597684231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.253061784366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.20809938775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.382122545444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.31930313724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111203749488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.37648238052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057179243277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.38444038368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007958003157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.38630051660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001860132928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.38647240239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000171885786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.38649261047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020208077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.38657611987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083509405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.38657453709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001582785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.38657658147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002044379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.38657654104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000040425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.38657662527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.38657663061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.38657663075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.38657663075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1067.38657663075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-1067.38657663</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">1.063019581909e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.797995451943e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.521761562937e+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=182739574.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      134164 IEndB=      134164 NGot=   939524096 MDV=   760491863</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760491863 LenY=   760453786</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=  18915 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523608 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=182614127.</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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 9.09D-15 1.11D-09 XBig12= 5.88D+02 1.49D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 9.09D-15 1.11D-09 XBig12= 1.55D+02 3.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 9.09D-15 1.11D-09 XBig12= 5.69D-01 5.94D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 9.09D-15 1.11D-09 XBig12= 3.01D-04 1.09D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 9.09D-15 1.11D-09 XBig12= 5.16D-08 2.69D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 9.09D-15 1.11D-09 XBig12= 5.66D-12 1.62D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.09D-15 1.11D-09 XBig12= 1.45D-15 3.37D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 424 with 90 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 172.22 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">267.951 -6.877 166.451 -3.784 -7.164 82.255</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">459.530 -34.960 351.067 -12.513 -27.343 134.089</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">PT1521.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-26T11:44:34.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-88.10657 -18.80679 -18.73760 -14.04140 -10.01474 -9.98175 -9.97864 -9.95329 -9.95295 -9.94288 -9.90809 -9.90685 -9.90265 -9.90057 -9.89588 -9.88732 -7.70773 -5.73113 -5.72637 -5.71649 -0.98282 -0.95134 -0.86280 -0.77176 -0.75818 -0.74354 -0.68198 -0.67383 -0.65339 -0.63245 -0.58580 -0.57872 -0.55637 -0.52287 -0.50249 -0.48901 -0.46299 -0.44451 -0.43894 -0.43050 -0.40418 -0.39301 -0.39112 -0.38651 -0.38220 -0.37405 -0.37016 -0.36268 -0.34583 -0.33806 -0.32674 -0.32064 -0.31395 -0.30076 -0.29650 -0.28600 -0.26695 -0.25180 -0.22391 -0.20817 -0.19450 -0.18419</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="132">-0.06833 -0.03516 -0.02577 -0.01982 -0.01145 0.04335 0.05171 0.07939 0.08376 0.09839 0.10292 0.10884 0.12561 0.12906 0.13490 0.14136 0.14886 0.14987 0.16060 0.17010 0.17381 0.18119 0.18527 0.19435 0.19837 0.21140 0.22772 0.23904 0.24068 0.25042 0.25796 0.26132 0.26651 0.27664 0.28007 0.28555 0.28986 0.30129 0.30631 0.31375 0.32849 0.33350 0.33999 0.34612 0.35994 0.36260 0.36722 0.37510 0.38273 0.38651 0.39429 0.40319 0.41009 0.42242 0.42947 0.43254 0.43984 0.46140 0.47061 0.47922 0.48329 0.49311 0.51669 0.52606 0.53097 0.54541 0.57289 0.59731 0.60630 0.62299 0.62856 0.63540 0.66072 0.69695 0.70528 0.71202 0.76032 0.78344 0.79633 0.82499 0.83729 0.85027 0.87648 0.88209 0.90362 0.91263 0.91775 0.93385 0.93719 0.97094 0.98642 1.02131 1.03844 1.04008 1.06003 1.07849 1.08697 1.11449 1.12321 1.14110 1.16211 1.17731 1.19967 1.22292 1.25405 1.29124 1.29383 1.35940 1.41919 1.49076 1.71195 1.71902 5.12573 5.14880 5.25336 7.44692 22.28742 22.35093 22.46011 22.54317 22.55427 22.56282 22.57949 22.63417 22.63559 22.67791 22.71567 22.77314 31.50759 41.52290 41.56177 191.70237</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">S O O N C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">0.156204 -0.254144 -0.275850 -0.476658 -0.645179 -0.279876 -0.469561 0.466699 0.208283 -0.774811 0.491202 -0.447952 -0.345550 -0.198573 -0.214001 -0.256426 0.256455 0.290060 0.235454 0.233464 0.232050 0.239839 0.305423 0.315935 0.220708 0.308919 0.224777 0.225382 0.227725</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">S O O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.156204 -0.254144 -0.275850 -0.160723 -0.098663 0.189042 -0.469561 0.466699 0.208283 0.002502 0.491202 -0.227244 -0.036630 0.026204 0.011381 -0.028701</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">-1.04948267e+00 -1.38618116e+00 6.05115422e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.67951044e+02 -6.87749245e+00 1.66450607e+02 -3.78389252e+00 -7.16449960e+00 8.22551609e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0018 -0.0016 -0.0016 3.2764 4.0094 10.4405 33.2447 37.5018 53.9674</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">33.2361 37.4014 53.9114 78.0418 101.6437 107.2938 127.1558 194.0827 215.3623 260.2246 281.6110 305.0354 343.2785 366.3102 380.5207 407.4567 409.1982 441.7122 511.7005 551.0540 570.6835 583.2660 614.2838 637.9499 672.1604 696.7886 723.1975 763.5664 770.4760 814.8566 838.2028 842.7352 882.0501 917.6687 955.7959 972.0953 983.2418 985.7717 999.4390 1012.6157 1026.4267 1047.1846 1054.3350 1061.6304 1090.2820 1165.5338 1171.5818 1187.8633 1197.5047 1215.5070 1232.9980 1264.8743 1295.3366 1318.6772 1361.1311 1383.7279 1389.9211 1428.1334 1434.8384 1443.8230 1459.5713 1476.2647 1484.2924 1516.5883 1580.5342 1603.5673 1608.6514 1620.9789 2986.2727 3005.5622 3041.4631 3063.8103 3090.2808 3110.0602 3120.0956 3130.8737 3140.9709 3143.5161 3164.3580 3200.6611 3465.4568</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">3.7885 4.9795 5.1170 5.8832 3.4496 1.2338 2.9758 5.8990 5.3952 4.7680 2.2790 5.9717 7.7381 5.8132 3.9067 3.1753 4.2637 7.5661 2.8594 4.7897 2.9858 5.5463 6.4416 4.6967 1.2209 1.9893 7.7778 6.0442 1.7565 3.6191 4.6679 1.2951 2.2694 1.4387 4.1702 1.3522 3.7311 2.5308 1.3079 2.3397 2.0421 1.5335 1.8818 3.4117 1.5905 1.3207 1.0533 1.1149 4.0007 1.9711 1.9004 2.1286 1.1978 1.4838 1.2851 4.5104 1.3410 2.2489 1.0938 1.1435 1.0864 1.0469 2.3898 2.1484 5.8157 3.8339 5.6089 6.8940 1.0381 1.0620 1.0578 1.0971 1.1030 1.0884 1.1085 1.0868 1.0982 1.0934 1.1000 1.0947 1.0767</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0025 0.0041 0.0088 0.0211 0.0210 0.0084 0.0283 0.1309 0.1474 0.1902 0.1065 0.3274 0.5372 0.4596 0.3333 0.3106 0.4206 0.8698 0.4411 0.8569 0.5729 1.1117 1.4321 1.1262 0.3250 0.5690 2.3967 2.0763 0.6143 1.4158 1.9323 0.5419 1.0403 0.7138 2.2446 0.7529 2.1253 1.4490 0.7698 1.4135 1.2676 0.9908 1.2325 2.2655 1.1139 1.0571 0.8519 0.9269 3.3802 1.7158 1.7023 2.0065 1.1841 1.5202 1.4027 5.0883 1.5263 2.7025 1.3268 1.4045 1.3636 1.3443 3.1021 2.9114 8.5597 5.8085 8.5517 10.6728 5.4544 5.6526 5.7652 6.0676 6.2060 6.2026 6.3578 6.2765 6.3836 6.3662 6.4898 6.6075 7.6186</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.0847 3.7960 0.5765 1.9506 4.9179 0.0535 3.9792 1.5887 2.0765 3.9542 4.9126 5.4288 0.8884 3.2300 8.6443 0.0624 0.7218 1.5486 23.7534 3.4069 3.4923 37.1060 1.5796 2.7671 21.0918 55.4021 10.1208 39.1894 107.4653 12.3090 1.7186 0.4125 6.8492 13.7752 13.9637 0.1181 1.0255 0.8356 3.0151 33.3614 11.9179 9.2074 47.3239 79.4272 9.7388 18.9489 0.4303 2.2109 32.3244 116.5147 27.1308 69.9487 52.5436 70.5091 0.5488 98.2210 37.5775 59.7771 8.4716 54.7037 9.0414 20.1393 109.6461 410.3932 136.9020 129.8291 166.5704 30.9711 35.7852 47.8151 19.2728 13.8642 20.2940 14.3520 9.2195 0.4709 4.2799 31.6061 30.7255 7.6183 21.8933</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        x3="-4.303194"
                        y3="0.536086"
                        z3="-0.963364"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.652993"
                        y3="-0.23152"
                        z3="0.003291"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.685939"
                        y3="-1.136926"
                        z3="-0.090645"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.219492"
                        y3="-0.642953"
                        z3="0.187903"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.604115"
                        y3="-2.633646"
                        z3="0.051539"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.125903"
                        y3="0.268238"
                        z3="-0.192351"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.827181"
                        y3="1.372689"
                        z3="-0.752076"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.85512"
                        y3="-0.787064"
                        z3="0.420487"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.233805"
                        y3="1.425411"
                        z3="-0.699736"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.264392"
                        y3="-0.715984"
                        z3="0.467141"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.964265"
                        y3="0.379733"
                        z3="-0.08761"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.034371"
                        y3="2.663033"
                        z3="-0.542974"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.197349"
                        y3="1.623544"
                        z3="0.922607"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-5.40211"
                        y3="0.563735"
                        z3="-1.046878"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.852141"
                        y3="0.570463"
                        z3="-1.97346"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.879161"
                        y3="-3.117994"
                        z3="-0.90371"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.340745"
                        y3="-2.961097"
                        z3="0.808715"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.599885"
                        y3="-2.946215"
                        z3="0.365057"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.318627"
                        y3="1.107076"
                        z3="-0.776487"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.267503"
                        y3="2.191346"
                        z3="-1.223606"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.314345"
                        y3="-1.635842"
                        z3="0.840898"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.758269"
                        y3="2.283398"
                        z3="-1.134811"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.819175"
                        y3="-1.532782"
                        z3="0.942717"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.057903"
                        y3="0.419629"
                        z3="-0.045554"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.19889999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H13NO2S/c1-9-11(16-8-7-15-9)12(14)13-10-5-3-2-4-6-10/h2-6,13H,7-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,16,14,15,12,13,6,5,8,11,7,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.1/rA:29SOO1NCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1;s2s5;s1;s2s7;s3s4s7;s8;s4;s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s10;s10;s10;s4;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
