<?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">000278336</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.8006"
                        y3="-0.87809"
                        z3="-0.38506"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.04483"
                        y3="-2.09943"
                        z3="0.36809"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.16489"
                        y3="-0.83787"
                        z3="-1.78951"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.66471"
                        y3="0.39649"
                        z3="0.3929"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.14721"
                        y3="0.60609"
                        z3="0.26581"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.5259"
                        y3="0.15307"
                        z3="1.58531"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.57468"
                        y3="2.04342"
                        z3="0.09461"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.95348"
                        y3="-0.38297"
                        z3="-0.53871"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.84169"
                        y3="-0.39994"
                        z3="-0.18325"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.38475"
                        y3="0.60819"
                        z3="-0.98696"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.6367"
                        y3="-1.02618"
                        z3="0.78368"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.71564"
                        y3="0.99436"
                        z3="-0.82414"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.96762"
                        y3="-0.64572"
                        z3="0.95138"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.51594"
                        y3="0.3707"
                        z3="0.14873"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.94357"
                        y3="0.77083"
                        z3="0.31606"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.68112"
                        y3="-0.86791"
                        z3="1.95111"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.39249"
                        y3="0.85529"
                        z3="2.41282"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.85426"
                        y3="2.74179"
                        z3="0.54471"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.55058"
                        y3="2.22183"
                        z3="0.56122"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.65031"
                        y3="2.30997"
                        z3="-0.96841"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.62541"
                        y3="-0.39344"
                        z3="-1.59446"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.02168"
                        y3="-0.13643"
                        z3="-0.53156"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.86216"
                        y3="-1.41673"
                        z3="-0.17602"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.76871"
                        y3="1.09337"
                        z3="-1.75159"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.21402"
                        y3="-1.8242"
                        z3="1.40636"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.13301"
                        y3="1.77762"
                        z3="-1.45357"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.58171"
                        y3="-1.1384"
                        z3="1.70242"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.30114"
                        y3="0.63538"
                        z3="1.34629"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.12031"
                        y3="1.82269"
                        z3="0.05166"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.59469"
                        y3="0.16302"
                        z3="-0.33233"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
               </bondArray>
               <formula concise="C11H15NO2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.18819999999994</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/C11H15NO2S/c1-9-4-6-10(7-5-9)15(13,14)12-8-11(12,2)3/h4-7H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,7,8,12,13,10,11,6,14,9,5,4,2,3,1/E:(2,3)(4,5)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.1,14.1/rA:30SO1O1NCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4s5;s5;s5;s1;s9;s9;s10;s11;s12s13;s14;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;s15;s15;/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-8642.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=000278336.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278336</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 1 1 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 3 4 9 5 6 6 7 8 16 17 18 19 20 21 22 23 10 11 12 24 13 25 14 26 14 27 15 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4555 1.4515 1.7252 1.7223 1.5026 1.4909 1.5272 1.5093 1.5085 1.0956 1.0935 1.0997 1.0963 1.0985 1.1056 1.0963 1.0993 1.399 1.3997 1.3953 1.0952 1.3944 1.0969 1.4057 1.0881 1.4064 1.0881 1.4921 1.0989 1.0989 1.1017</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">2 2 2 3 3 4 1 1 4 4 6 6 7 4 4 5 5 16 5 5 5 18 18 19 5 5 5 21 21 22 1 1 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 14 14 14 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 1 1 1 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">3 4 9 4 9 9 5 6 7 8 7 8 8 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 10 11 11 12 24 24 13 25 25 14 26 26 14 27 27 13 15 15 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">118.804 107.6104 109.4092 106.8664 110.1815 102.6886 123.9917 121.9615 114.9524 118.7487 119.7175 118.9306 114.3634 120.0682 115.4643 120.4822 120.8631 111.289 111.8893 111.0268 111.1212 107.7942 106.683 108.1244 110.9095 111.7069 113.3404 107.307 106.3492 106.8726 120.1902 119.8888 119.9204 120.1757 120.13 119.6931 120.2083 119.919 119.8709 120.0672 119.8419 120.0907 120.0455 119.879 120.0753 119.5822 120.2243 120.1879 112.5456 112.5571 110.5817 106.9308 106.9444 106.9431</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="68">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">2 2 3 3 9 9 2 2 3 3 4 4 1 1 1 1 7 7 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 1 1 11 11 1 1 10 10 9 9 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">4 4 4 4 4 4 9 9 9 9 9 9 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">5 6 5 6 5 6 10 11 10 11 10 11 7 8 16 17 16 17 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 13 15 13 15 12 15 12 15 28 29 30 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">77.2896 2.4137 -51.3532 -126.2291 -167.3161 117.808 -168.8888 10.8238 -36.5303 143.1823 77.0237 -103.2636 137.9736 -2.7607 4.2913 -133.4714 -147.8613 -0.4485 1.2556 148.6683 26.9937 147.4766 -92.1412 -40.0822 80.4007 -159.2171 169.4657 -70.0514 50.3308 61.962 -178.3774 -57.5792 130.3062 -110.0333 10.765 -78.9924 40.6682 161.4664 179.934 0.3413 0.2215 -179.3712 -179.9048 -0.3822 -0.1914 179.3312 -0.0196 -179.8749 179.5748 -0.2805 -0.0404 179.7977 -179.5633 0.2749 -0.2111 -179.351 179.6439 0.5039 0.241 179.3813 -179.5968 -0.4566 -150.6792 -29.7567 89.7851 30.1861 151.1087 -89.3496</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">163</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 7750 NPrTT= 38585 LenC2= 7050 LenP2D= 22823.</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= 188 RedAO= T EigKep= 7.33D-04 NBF= 188</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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 14 out of a maximum of 163</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="84">0.00140 0.00366 0.00526 0.00895 0.01011 0.01557 0.01840 0.02030 0.02073 0.02078 0.02090 0.02112 0.02125 0.02130 0.02164 0.02587 0.03478 0.03993 0.05144 0.05632 0.05755 0.05854 0.05930 0.07155 0.07313 0.09832 0.10847 0.11745 0.12020 0.12709 0.13817 0.14763 0.15669 0.15882 0.15995 0.15999 0.16000 0.16001 0.16003 0.16010 0.16039 0.16083 0.16134 0.16255 0.16439 0.16961 0.19460 0.20626 0.21489 0.22022 0.23361 0.24530 0.24769 0.24993 0.25095 0.26093 0.29204 0.30947 0.31405 0.31648 0.33172 0.33413 0.33539 0.33740 0.33802 0.33804 0.33842 0.34028 0.34046 0.34118 0.34185 0.34217 0.34344 0.34965 0.35038 0.35596 0.41436 0.41811 0.45026 0.45451 0.45935 0.48931 0.60134 0.93817</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.42611565D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00051850 0.00000012</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000008 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="153">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="153">3.10115 3.07690 3.68026 3.55228 2.93818 2.89813 2.86472 2.87963 2.88466 2.07808 2.06983 2.08459 2.09058 2.08722 2.08561 2.08955 2.08566 2.65256 2.65157 2.66789 2.06818 2.66946 2.06876 2.68495 2.07128 2.68355 2.07129 2.86821 2.08574 2.08597 2.09243 2.11433 1.92687 1.87793 1.86964 1.89495 1.74418 1.99984 1.94036 1.93172 2.10636 2.08461 2.07874 2.01293 2.02532 1.97940 2.04123 2.12104 2.02143 1.94195 1.91717 1.92859 1.89416 1.88926 1.89155 1.93466 1.90239 1.95809 1.89284 1.88617 1.88808 2.06272 2.06415 2.15601 2.05339 2.10360 2.12609 2.05382 2.10096 2.12818 2.11553 2.08213 2.08552 2.11493 2.08255 2.08570 2.07266 2.10414 2.10606 1.94818 1.94717 1.93273 1.88806 1.87248 1.87179 1.14678 0.02483 -1.18820 -2.31015 3.12105 1.99909 -2.79978 0.31625 -0.48267 2.63335 1.47163 -1.69554 2.55428 0.12662 -0.02172 -2.42530 -2.71242 -0.05477 -0.07312 2.58452 0.58290 2.68073 -1.51636 -0.57382 1.52401 -2.67308 3.05187 -1.13348 0.95261 1.28566 -2.91543 -0.82473 2.51280 -1.68829 0.40241 -1.11117 0.97093 3.06163 3.12238 -0.00320 0.00780 -3.11778 -3.12226 -0.00310 -0.00771 3.11146 -0.00293 3.13920 3.12243 -0.01863 0.00274 3.14094 -3.11605 0.02214 -0.00159 -3.11614 3.13947 0.02492 0.00169 3.11621 -3.13650 -0.02198 -2.66474 -0.55001 1.53345 0.50441 2.61914 -1.58058</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="153">0.00005 -0.00005 -0.00003 -0.00004 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 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 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 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="153">0.00001 -0.00003 -0.00038 -0.00023 0.00014 0.00010 0.00000 0.00006 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00004 0.00004 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00009 0.00005 -0.00011 -0.00005 0.00001 -0.00004 0.00009 -0.00011 0.00009 -0.00018 0.00003 0.00010 -0.00007 -0.00003 -0.00008 -0.00009 0.00016 -0.00009 -0.00001 -0.00001 0.00004 0.00006 0.00001 0.00001 -0.00009 -0.00002 0.00004 0.00004 0.00002 0.00000 0.00009 -0.00009 0.00005 -0.00006 0.00002 0.00004 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00003 -0.00002 -0.00003 -0.00001 0.00004 0.00002 0.00000 0.00007 0.00010 0.00008 0.00011 0.00016 0.00019 0.00049 0.00052 0.00050 0.00053 0.00036 0.00039 0.00003 -0.00011 -0.00006 -0.00019 -0.00008 -0.00007 -0.00014 -0.00012 -0.00058 -0.00060 -0.00060 -0.00052 -0.00053 -0.00053 -0.00045 -0.00046 -0.00046 0.00021 0.00021 0.00016 0.00027 0.00027 0.00022 0.00014 0.00014 0.00009 0.00005 0.00003 0.00001 -0.00001 -0.00006 -0.00005 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00040 -0.00038 -0.00040 -0.00041 -0.00039 -0.00041</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="153">0.00004 -0.00003 -0.00006 -0.00004 0.00001 -0.00001 0.00009 -0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00004 -0.00004 0.00001 0.00003 0.00002 -0.00006 -0.00004 -0.00005 -0.00001 0.00000 0.00006 -0.00008 -0.00010 -0.00002 0.00009 0.00004 -0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00006 0.00002 -0.00002 -0.00001 -0.00004 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00012 0.00009 0.00017 0.00014 0.00016 0.00014 0.00014 0.00018 0.00019 0.00023 0.00016 0.00020 0.00007 0.00008 0.00005 0.00021 -0.00015 0.00012 -0.00004 0.00023 -0.00005 -0.00004 -0.00002 0.00000 0.00001 0.00003 -0.00009 -0.00008 -0.00007 -0.00013 -0.00010 -0.00011 -0.00018 -0.00015 -0.00015 -0.00009 -0.00006 -0.00006 -0.00005 0.00006 -0.00009 0.00002 0.00007 -0.00005 0.00011 -0.00001 0.00006 0.00008 -0.00005 -0.00003 -0.00010 -0.00009 0.00003 0.00003 -0.00006 0.00000 -0.00008 -0.00003 0.00007 0.00002 0.00007 0.00002 -0.00061 -0.00062 -0.00063 -0.00056 -0.00057 -0.00058</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="153">0.00005 -0.00006 -0.00044 -0.00027 0.00014 0.00008 0.00009 0.00003 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00004 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00005 0.00009 -0.00015 -0.00004 0.00004 -0.00002 0.00003 -0.00015 0.00005 -0.00019 0.00003 0.00016 -0.00015 -0.00013 -0.00010 0.00000 0.00020 -0.00011 0.00001 0.00002 0.00005 0.00004 0.00000 0.00007 -0.00008 -0.00004 0.00003 0.00000 0.00001 -0.00004 0.00010 -0.00006 0.00003 -0.00007 0.00004 0.00004 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00003 -0.00002 0.00004 0.00003 0.00000 0.00019 0.00019 0.00025 0.00025 0.00032 0.00033 0.00063 0.00070 0.00069 0.00076 0.00053 0.00059 0.00010 -0.00004 0.00000 0.00001 -0.00023 0.00005 -0.00018 0.00011 -0.00063 -0.00063 -0.00062 -0.00052 -0.00052 -0.00050 -0.00054 -0.00054 -0.00053 0.00008 0.00011 0.00005 0.00009 0.00012 0.00007 0.00005 0.00008 0.00002 0.00000 0.00009 -0.00008 0.00001 0.00001 -0.00010 0.00009 -0.00002 0.00006 0.00007 -0.00003 -0.00002 -0.00007 -0.00007 0.00004 0.00004 -0.00005 -0.00001 -0.00006 -0.00002 0.00006 0.00002 0.00005 0.00001 -0.00102 -0.00100 -0.00103 -0.00098 -0.00096 -0.00099</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="153">3.10120 3.07684 3.67982 3.55201 2.93833 2.89821 2.86481 2.87966 2.88465 2.07807 2.06980 2.08458 2.09058 2.08722 2.08560 2.08955 2.08565 2.65260 2.65158 2.66785 2.06818 2.66944 2.06876 2.68496 2.07129 2.68355 2.07129 2.86821 2.08573 2.08597 2.09242 2.11435 1.92693 1.87801 1.86949 1.89491 1.74422 1.99982 1.94040 1.93157 2.10641 2.08442 2.07878 2.01310 2.02517 1.97927 2.04113 2.12104 2.02163 1.94184 1.91718 1.92860 1.89421 1.88930 1.89155 1.93473 1.90232 1.95805 1.89287 1.88617 1.88809 2.06268 2.06425 2.15595 2.05342 2.10353 2.12612 2.05386 2.10096 2.12814 2.11554 2.08212 2.08552 2.11494 2.08254 2.08571 2.07264 2.10413 2.10609 1.94817 1.94714 1.93270 1.88810 1.87251 1.87180 1.14697 0.02502 -1.18795 -2.30990 3.12137 1.99942 -2.79915 0.31694 -0.48198 2.63411 1.47215 -1.69494 2.55438 0.12658 -0.02172 -2.42529 -2.71265 -0.05472 -0.07330 2.58463 0.58227 2.68010 -1.51698 -0.57434 1.52349 -2.67359 3.05133 -1.13402 0.95208 1.28573 -2.91532 -0.82468 2.51289 -1.68817 0.40247 -1.11112 0.97101 3.06165 3.12237 -0.00311 0.00772 -3.11776 -3.12225 -0.00320 -0.00762 3.11143 -0.00287 3.13927 3.12239 -0.01865 0.00267 3.14087 -3.11601 0.02219 -0.00164 -3.11615 3.13941 0.02490 0.00174 3.11622 -3.13645 -0.02197 -2.66576 -0.55102 1.53242 0.50344 2.61818 -1.58157</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">0.000054 0.000009 0.001561 0.000519</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.205740e-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="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 1 1 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 3 4 9 5 6 6 7 8 16 17 18 19 20 21 22 23 10 11 12 24 13 25 14 26 14 27 15 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.6411 1.6282 1.9475 1.8798 1.5548 1.5336 1.5159 1.5238 1.5265 1.0997 1.0953 1.1031 1.1063 1.1045 1.1037 1.1057 1.1037 1.4037 1.4031 1.4118 1.0944 1.4126 1.0947 1.4208 1.0961 1.4201 1.0961 1.5178 1.1037 1.1038 1.1073</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">2 2 2 3 3 4 1 1 4 4 6 6 7 4 4 5 5 16 5 5 5 18 18 19 5 5 5 21 21 22 1 1 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 14 14 14 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 1 1 1 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">3 4 9 4 9 9 5 6 7 8 7 8 8 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 10 11 11 12 24 24 13 25 25 14 26 26 14 27 27 13 15 15 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">121.1423 110.4017 107.5973 107.1225 108.5728 99.9343 114.5823 111.1747 110.6797 120.6854 119.4394 119.1033 115.3326 116.0424 113.411 116.9538 121.5268 115.8194 111.2655 109.846 110.4998 108.5273 108.2464 108.3777 110.8481 108.9991 112.1903 108.4516 108.0694 108.1789 118.185 118.2671 123.5305 117.6504 120.5273 121.8157 117.6751 120.3764 121.9355 121.2112 119.2971 119.4917 121.1767 119.3211 119.5019 118.7545 120.5585 120.6686 111.6226 111.5649 110.7371 108.1782 107.2852 107.2459</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="67">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">2 2 3 3 9 9 2 2 3 3 4 4 1 1 1 1 7 7 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 1 1 11 11 1 1 10 10 9 9 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">4 4 4 4 4 4 9 9 9 9 9 9 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">5 6 5 6 5 6 10 11 10 11 10 11 7 8 16 17 16 17 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 13 15 13 15 12 15 12 15 28 29 30 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">65.7059 1.4225 -68.0787 -132.3621 178.8228 114.5395 -160.4154 18.1195 -27.655 150.8799 84.318 -97.1471 146.3492 7.2546 -1.2444 -138.9594 -155.4101 -3.1382 -4.1897 148.0822 33.3977 153.5946 -86.8811 -32.8775 87.3194 -153.1563 174.8593 -64.9438 54.5806 73.6626 -167.042 -47.2536 143.9726 -96.732 23.0563 -63.6655 55.63 175.4183 178.8991 -0.1833 0.447 -178.6354 -178.8926 -0.1776 -0.4417 178.2733 -0.1678 179.8627 178.9019 -1.0675 0.157 179.9624 -178.5366 1.2688 -0.091 -178.5416 179.8784 1.4278 0.0966 178.5454 -179.7084 -1.2596 -152.6786 -31.5135 87.8602 28.9007 150.0658</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.8006"
                                 y3="-0.878089"
                                 z3="-0.385063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.044828"
                                 y3="-2.099433"
                                 z3="0.368094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.164888"
                                 y3="-0.837872"
                                 z3="-1.789506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.664714"
                                 y3="0.396488"
                                 z3="0.392898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.14721"
                                 y3="0.606094"
                                 z3="0.265813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.525896"
                                 y3="0.153074"
                                 z3="1.585307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.574675"
                                 y3="2.043419"
                                 z3="0.094609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.953476"
                                 y3="-0.382967"
                                 z3="-0.538714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.841691"
                                 y3="-0.399939"
                                 z3="-0.183252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.384746"
                                 y3="0.608186"
                                 z3="-0.986961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.636702"
                                 y3="-1.026184"
                                 z3="0.783683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.71564"
                                 y3="0.994358"
                                 z3="-0.824141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.967624"
                                 y3="-0.645716"
                                 z3="0.951383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.515935"
                                 y3="0.370699"
                                 z3="0.148733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.94357"
                                 y3="0.770825"
                                 z3="0.316058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.681119"
                                 y3="-0.86791"
                                 z3="1.951105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.392494"
                                 y3="0.855294"
                                 z3="2.41282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.854261"
                                 y3="2.741791"
                                 z3="0.544713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.550583"
                                 y3="2.221826"
                                 z3="0.561224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.650308"
                                 y3="2.309974"
                                 z3="-0.968411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.625405"
                                 y3="-0.39344"
                                 z3="-1.594457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.021677"
                                 y3="-0.136433"
                                 z3="-0.531561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.862161"
                                 y3="-1.416727"
                                 z3="-0.176017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.768713"
                                 y3="1.09337"
                                 z3="-1.751591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.214017"
                                 y3="-1.8242"
                                 z3="1.406357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.133008"
                                 y3="1.777621"
                                 z3="-1.453565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.581712"
                                 y3="-1.138398"
                                 z3="1.702417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.301135"
                                 y3="0.635379"
                                 z3="1.346285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.12031"
                                 y3="1.822685"
                                 z3="0.051664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.594691"
                                 y3="0.163024"
                                 z3="-0.332327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                        </bondArray>
                        <formula concise="C11H15NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.18819999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15NO2S/c1-9-4-6-10(7-5-9)15(13,14)12-8-11(12,2)3/h4-7H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,7,8,12,13,10,11,6,14,9,5,4,2,3,1/E:(2,3)(4,5)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.1,14.1/rA:30SO1O1NCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4s5;s5;s5;s1;s9;s9;s10;s11;s12s13;s14;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;s15;s15;/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">1.2578532 0.2952999 0.2819277</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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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.2226 3.2213 2.2412</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5100</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.2057 2.2892 -5.1856</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.4623 -10.7066 -6.7557 3.2057 2.2892 -5.1856</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-53.4818 35.7150 20.0125 -20.0454 22.3140 12.0511 -16.4140 11.3279 -1.3768 7.9550</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3933.1368 -780.9361 -533.5782 -6.0092 0.2722 24.2663 6.8237 48.4882 -14.2310 -828.7479 -793.6424 -201.0511 -22.7768 16.4651 14.7414</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>
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                                 z3="-0.540236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.130346"
                                 y3="-2.187279"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a3"
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                                 y3="-0.674379"
                                 z3="-2.134348">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="1.729085"
                                 y3="0.702841"
                                 z3="0.330859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="0.635825"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="0.237729"
                                 z3="1.557026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a14"
                                 x3="-3.643824"
                                 y3="0.33871"
                                 z3="0.173724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
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                                 x3="-5.109569"
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                                 y3="0.914328"
                                 z3="2.414023">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="3.257736"
                                 y3="2.774069"
                                 z3="0.736874">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a19"
                                 x3="4.892807"
                                 y3="2.04246"
                                 z3="0.649725">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a20"
                                 x3="3.960258"
                                 y3="2.345134"
                                 z3="-0.851289">
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                                 x3="3.945591"
                                 y3="-0.227694"
                                 z3="-1.581196">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a22"
                                 x3="5.067646"
                                 y3="-0.461946"
                                 z3="-0.203029">
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                                 x3="-1.104394"
                                 y3="-1.618238"
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                                 y3="1.590315"
                                 z3="-1.597772">
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                                 y3="-1.002667"
                                 z3="1.887725">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a28"
                                 x3="-5.399391"
                                 y3="0.598888"
                                 z3="1.441322">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-5.34434"
                                 y3="1.695717"
                                 z3="0.030364">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.755184"
                                 y3="-0.022524"
                                 z3="-0.18894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H15NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.18819999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15NO2S/c1-9-4-6-10(7-5-9)15(13,14)12-8-11(12,2)3/h4-7H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,7,8,12,13,10,11,6,14,9,5,4,2,3,1/E:(2,3)(4,5)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.1,14.1/rA:30SO1O1NCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4s5;s5;s5;s1;s9;s9;s10;s11;s12s13;s14;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 1.641056 0.000000 1.628226 2.847442 0.000000 1.947509 2.951964 2.882895 0.000000 2.954586 3.549852 3.496463 1.554820 0.000000 2.881404 3.075664 4.043605 1.533622 1.515944 0.000000 4.219062 5.038228 4.502188 2.532377 1.523836 2.625062 0.000000 3.183063 3.449958 3.297243 2.677701 1.526495 2.622850 2.577370 0.000000 1.879786 2.844627 2.852096 2.930791 4.379575 3.957020 5.398222 4.966513 0.000000 2.827796 4.106019 3.146757 3.609418 5.058505 4.908513 5.796829 5.694721 1.403675 0.000000 2.828548 3.089302 4.077179 3.754071 5.170369 4.360270 6.272039 5.803289 1.403148 2.472858 0.000000 4.139519 5.228335 4.528422 4.817912 6.327550 6.016142 6.985822 7.063620 2.408893 1.411789 2.835094 0.000000 4.140912 4.484552 5.211466 4.926834 6.417171 5.583902 7.381283 7.151317 2.409465 2.835781 1.412616 2.444699 0.000000 4.679201 5.402237 5.414766 5.387525 6.933718 6.322026 7.712223 7.715754 2.799602 2.467942 2.467601 1.420813 1.420076 0.000000 6.196544 6.865834 6.877592 6.838880 8.392240 7.736473 9.093060 9.222476 4.317183 3.856362 3.857262 2.552489 2.553253 1.517791 0.000000 2.843271 2.429750 4.142241 2.245467 2.240224 1.099671 3.567045 2.780693 4.015507 5.179220 4.201798 6.275606 5.507108 6.433110 7.857732 0.000000 3.768664 3.986542 4.987378 2.210550 2.287848 1.095307 2.865440 3.574902 4.483141 5.362658 4.718107 6.308857 5.778183 6.506615 7.820528 1.859612 0.000000 4.496104 5.417698 4.958294 2.606071 2.181351 2.764737 1.103118 3.525191 5.320508 5.625340 6.114025 6.666123 7.079489 7.340275 8.633987 3.841345 2.635111 0.000000 5.088674 5.673191 5.399285 3.450420 2.165776 3.112979 1.106289 2.878524 6.371706 6.861348 7.154799 8.051112 8.300599 8.717994 10.099041 3.929761 3.226863 1.793406 0.000000 4.437830 5.461331 4.320857 3.012098 2.172756 3.507628 1.104509 2.809340 5.627026 5.811641 6.680639 7.032562 7.758928 7.930854 9.304016 4.393182 3.876524 1.788795 1.792847 0.000000 3.324558 3.901493 2.886061 3.071603 2.178852 3.476414 2.883037 1.103656 5.082053 5.585813 6.112733 6.989310 7.413295 7.810235 9.308782 3.727025 4.420352 3.854500 3.320817 2.674401 0.000000 4.254568 4.325546 4.374357 3.575997 2.156819 3.171206 2.794297 1.105744 6.024980 6.777245 6.787016 8.134133 8.143058 8.756294 10.257059 3.292576 3.957189 3.825047 2.651378 3.086461 1.792547 0.000000 2.822814 2.628040 3.124743 2.909872 2.195661 2.737485 3.533156 1.103684 4.671068 5.582559 5.358869 6.932436 6.756555 7.455811 8.970471 2.462959 3.792467 4.363576 3.853572 3.845975 1.786561 1.789491 0.000000 2.935646 4.435865 2.716845 3.591766 4.871401 5.052585 5.455418 5.411103 2.174566 1.094433 3.455419 2.195463 3.929876 3.468001 4.746136 5.439307 5.584556 5.366132 6.545531 5.272650 5.109918 6.488813 5.441075 0.000000 2.934450 2.608897 4.377150 3.844212 5.073855 4.076110 6.312740 5.608762 2.172742 3.454659 1.094740 3.929360 2.197720 3.468683 4.748933 3.672074 4.449730 6.236960 7.077183 6.846725 6.075912 6.505705 5.028356 4.342824 0.000000 4.997722 6.206648 5.129959 5.572494 7.035488 6.866799 7.535237 7.776773 3.405049 2.170013 3.931168 1.096074 3.438606 2.180233 2.754921 7.217889 7.134547 7.175375 8.626165 7.459331 7.589709 8.845937 7.736147 2.525306 5.025389 0.000000 4.999456 5.067035 6.175263 5.739912 7.178876 6.184694 8.178828 7.918004 3.405585 3.931853 2.171019 3.438793 1.096077 2.179683 2.756641 6.000703 6.286192 7.848872 9.037626 8.645883 8.273810 8.860657 7.454187 5.025904 2.528675 4.345433 0.000000 6.692753 7.194015 7.568435 7.215200 8.755643 7.932644 9.470395 9.656691 4.840391 4.620525 4.108821 3.433112 2.714173 2.180944 1.103726 8.008379 7.903589 8.953966 10.423046 9.793288 9.856345 10.648386 9.375510 5.584666 4.833824 3.758268 2.504902 0.000000 6.690904 7.553838 7.242928 7.149086 8.695840 8.146782 9.231889 9.603022 4.838823 4.112905 4.614068 2.722119 3.424944 2.180315 1.103846 8.401752 8.176405 8.698144 10.261726 9.368810 9.622860 10.635761 9.465929 4.838349 5.577909 2.520502 3.746744 1.787979 0.000000 6.649063 7.232882 7.202087 7.537282 9.074903 8.465460 9.859804 9.771864 4.809296 4.336049 4.351026 3.066460 3.086744 2.172523 1.107264 8.500043 8.647402 9.482129 10.878751 10.021692 9.802321 10.831755 9.442046 5.175853 5.198225 3.166144 3.200514 1.780588 1.780235 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1773237 0.2713450 0.2651220</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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 7750 NPrTT= 38585 LenC2= 6972 LenP2D= 22378.</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= 188 RedAO= T EigKep= 8.60D-04 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30.</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">-1029.66392029469</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.62092925936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.042991035331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.04687023472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.425940975367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.10466672442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057796489693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.24611145776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.141444733345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.25065205458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004540596820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.25158393358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000931879003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.25189610829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000312174705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.25190550515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009396862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.25190670787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001202719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.25173534749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000171360379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.25173563447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000286981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.25173553098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000103489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.25173571037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000179386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.25173571578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.25173571615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.25173571617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.25173571621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-1030.25173572</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">1.027847972618e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.738984676259e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.520763699385e+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=161326699.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      126898 IEndB=      126898 NGot=   939524096 MDV=   781572938</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572938 LenY=   781537153</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=  17766 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">-8.74454838e-01 1.26736837e+00 8.81772265e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024690716 0.082402337 0.054072162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023923963 -0.153973787 0.092079025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041112563 0.008437767 -0.176312116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009404673 0.046897547 0.021664292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005641043 -0.002938673 0.003862330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002287276 0.002123058 0.010372488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005639118 0.008564099 -0.001080566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004274219 -0.011985929 -0.010579277</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.057794673 0.017063352 0.009125312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010286789 0.007476299 -0.012408406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009524777 -0.013197838 0.010620090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000934656 -0.000322919 -0.000923518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001331102 0.000750412 -0.001002829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005663067 0.002130606 0.003056289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012874555 0.003738966 0.001591122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000873529 -0.004734232 -0.007469430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002146073 0.004920956 -0.000738784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002697652 -0.000102752 0.002547387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005863994 -0.000984011 0.002133237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001091314 -0.000353799 -0.004761315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000292077 0.001779844 0.000726204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004825066 0.003789233 0.002453166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002719156 -0.002780264 0.002168576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001416981 -0.000783363 0.000060591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001583564 0.000654034 -0.001425553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002034496 0.003656315 -0.002361425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002896215 -0.001754622 0.003388187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000320093 -0.001795172 0.003344893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000434173 0.003186396 -0.002056607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002963739 -0.001863858 -0.002145528</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.176312116</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.030593044</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">-1030.32833926557</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.32836711637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027850802</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.32836542963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001686742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.32836732516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001895538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.32836733988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.32836736242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.32836736684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.32836736704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.32836736707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.32836736706</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">-1030.32836737</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.026143240056e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.648676831373e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.477082792434e+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=161326699.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      126898 IEndB=      126898 NGot=   939524096 MDV=   781572938</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572938 LenY=   781537153</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=  17766 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="188">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="188">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="188">-88.285303 -18.762089 -18.759558 -14.040554 -9.960066 -9.956820 -9.939640 -9.935550 -9.933519 -9.933261 -9.926258 -9.925972 -9.907315 -9.896578 -9.891155 -7.876915 -5.896903 -5.895054 -5.893837 -0.964597 -0.881364 -0.872032 -0.806385 -0.732594 -0.699887 -0.693875 -0.663589 -0.633795 -0.620114 -0.573614 -0.569947 -0.536931 -0.506919 -0.475812 -0.449233 -0.440627 -0.426917 -0.422510 -0.404012 -0.398654 -0.394941 -0.392408 -0.388973 -0.378232 -0.356125 -0.350583 -0.341397 -0.339743 -0.334263 -0.321554 -0.318738 -0.317878 -0.297717 -0.254864 -0.248843 -0.243774 -0.241768 -0.235659 -0.231290 -0.219850 -0.093362 -0.072811 -0.059683 -0.016424 0.000419 0.010846 0.055100 0.075425 0.077791 0.084561 0.099991 0.101132 0.107034 0.115468 0.123750 0.125517 0.138986 0.142392 0.144499 0.148555 0.162468 0.167066 0.173473 0.176799 0.183632 0.188683 0.202268 0.206884 0.214995 0.228484 0.234384 0.246224 0.252780 0.257013 0.272804 0.281492 0.293033 0.303889 0.310769 0.324223 0.327502 0.331792 0.335385 0.348291 0.353737 0.358838 0.365007 0.373507 0.381089 0.383859 0.391645 0.401534 0.411642 0.413742 0.418965 0.442555 0.449089 0.462028 0.479104 0.488284 0.508866 0.522083 0.533530 0.586642 0.596978 0.605242 0.611579 0.612866 0.642987 0.648936 0.657231 0.703021 0.716317 0.735674 0.760184 0.782417 0.792316 0.813026 0.833898 0.863120 0.878932 0.885798 0.907980 0.930174 0.944792 0.968124 0.982200 0.994979 1.005934 1.024580 1.025493 1.056828 1.070482 1.080356 1.092335 1.129299 1.142870 1.164327 1.180879 1.198799 1.216686 1.232079 1.256168 1.285279 1.309822 1.335391 1.412549 1.437048 1.582269 5.083792 5.156310 5.217644 7.401766 22.276299 22.416111 22.510196 22.553755 22.582518 22.599893 22.636016 22.638578 22.641435 22.681725 22.761640 31.457641 41.428944 41.454209 191.646489</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="188">121.098001 29.119205 29.118967 22.047353 15.959259 15.953281 15.956800 15.955981 15.954495 15.954751 15.954975 15.955071 15.955987 15.956079 15.955901 18.406441 17.468576 17.474240 17.476378 2.541178 1.818706 2.818200 1.531314 1.707558 1.623128 1.611691 1.877340 1.367338 1.858910 1.472828 1.745013 1.554113 1.497786 1.687768 1.422984 1.366887 1.545320 1.253802 1.429162 1.179703 1.095240 2.232749 0.947669 1.432028 1.201990 1.056416 1.057122 1.119673 1.554924 1.353082 1.539005 1.307186 1.582603 1.825938 1.279001 1.479752 1.860860 2.227069 2.305341 1.981502 3.000090 1.991764 1.386609 2.683714 2.710848 2.608243 1.851040 1.760805 1.700475 1.208915 1.196803 1.155947 1.190372 1.305068 1.123857 1.125136 1.314233 0.984435 1.245109 1.221068 1.141744 1.186169 1.295541 0.945055 1.113121 0.887593 1.223373 1.178634 1.351558 1.289300 1.407674 1.211996 1.098604 1.382533 1.317150 1.496628 1.501485 1.579754 1.510259 2.071469 1.791977 1.363441 1.370864 1.799216 1.726015 2.269761 1.954478 2.160619 1.721897 1.970939 2.461549 2.212474 1.842550 1.673040 1.751731 2.003490 2.087601 2.008120 1.933687 2.016937 2.067156 2.291118 2.205852 2.330167 2.618124 2.908678 2.804291 2.356154 2.235702 2.035799 2.191660 2.465275 2.558589 2.320877 2.372125 2.657084 2.844058 2.745456 2.639075 2.772719 2.992472 2.948464 2.838715 2.939139 2.948503 3.031550 3.086120 3.043763 3.162624 3.016757 3.024018 2.626630 2.660345 2.690808 2.633888 2.680213 2.622551 2.587521 2.792097 2.765407 2.689196 2.765960 2.672552 2.842167 3.694557 2.984526 4.530521 3.241301 4.735662 13.846531 13.875319 13.828791 29.760383 57.407825 57.418796 57.411348 57.407942 57.398653 57.400833 57.383564 57.394759 57.375325 57.395708 57.383428 80.072673 105.855850 105.852561 495.402055</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.026143240056D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2623.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T14:41:06.000+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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">1.057868 -0.566047 -0.562198 -0.426900 0.407396 -0.497095 -0.751135 -0.743295 -0.021001 -0.222178 -0.266423 -0.382244 -0.374648 0.483536 -0.816069 0.273343 0.233555 0.238201 0.219163 0.231111 0.267459 0.220674 0.242972 0.269555 0.280702 0.247903 0.248369 0.231360 0.231335 0.244731</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.95682 -9.93964 -9.93555 -9.93352 -9.93326 -9.92626 -9.92597 -9.90732 -9.89658 -9.89116 -7.87692 -5.89690 -5.89505 -5.89384 -0.96460 -0.88136 -0.87203 -0.80639 -0.73259 -0.69989 -0.69387 -0.66359 -0.63380 -0.62011 -0.57361 -0.56995 -0.53693 -0.50692 -0.47581 -0.44923 -0.44063 -0.42692 -0.42251 -0.40401 -0.39865 -0.39494 -0.39241 -0.38897 -0.37823 -0.35612 -0.35058 -0.34140 -0.33974 -0.33426 -0.32155 -0.31874 -0.31788 -0.29772 -0.25486 -0.24884 -0.24377 -0.24177 -0.23566 -0.23129 -0.21985</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.09336 -0.07281 -0.05968 -0.01642 0.00042 0.01085 0.05510 0.07542 0.07779 0.08456 0.09999 0.10113 0.10703 0.11547 0.12375 0.12552 0.13899 0.14239 0.14450 0.14856 0.16247 0.16707 0.17347 0.17680 0.18363 0.18868 0.20227 0.20688 0.21500 0.22848 0.23438 0.24622 0.25278 0.25701 0.27280 0.28149 0.29303 0.30389 0.31077 0.32422 0.32750 0.33179 0.33538 0.34829 0.35374 0.35884 0.36501 0.37351 0.38109 0.38386 0.39164 0.40153 0.41164 0.41374 0.41896 0.44256 0.44909 0.46203 0.47910 0.48828 0.50887 0.52208 0.53353 0.58664 0.59698 0.60524 0.61158 0.61287 0.64299 0.64894 0.65723 0.70302 0.71632 0.73567 0.76018 0.78242 0.79232 0.81303 0.83390 0.86312 0.87893 0.88580 0.90798 0.93017 0.94479 0.96812 0.98220 0.99498 1.00593 1.02458 1.02549 1.05683 1.07048 1.08036 1.09234 1.12930 1.14287 1.16433 1.18088 1.19880 1.21669 1.23208 1.25617 1.28528 1.30982 1.33539 1.41255 1.43705 1.58227 5.08379 5.15631 5.21764 7.40177 22.27630 22.41611 22.51020 22.55376 22.58252 22.59989 22.63602 22.63858 22.64144 22.68172 22.76164 31.45764 41.42894 41.45421 191.64649</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="188">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="188">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="188">-88.28530 -18.76209 -18.75956 -14.04055 -9.96007 -9.95682 -9.93964 -9.93555 -9.93352 -9.93326 -9.92626 -9.92597 -9.90732 -9.89658 -9.89116 -7.87692 -5.89690 -5.89505 -5.89384 -0.96460 -0.88136 -0.87203 -0.80639 -0.73259 -0.69989 -0.69387 -0.66359 -0.63380 -0.62011 -0.57361 -0.56995 -0.53693 -0.50692 -0.47581 -0.44923 -0.44063 -0.42692 -0.42251 -0.40401 -0.39865 -0.39494 -0.39241 -0.38897 -0.37823 -0.35612 -0.35058 -0.34140 -0.33974 -0.33426 -0.32155 -0.31874 -0.31788 -0.29772 -0.25486 -0.24884 -0.24377 -0.24177 -0.23566 -0.23129 -0.21985 -0.09336 -0.07281 -0.05968 -0.01642 0.00042 0.01085 0.05510 0.07542 0.07779 0.08456 0.09999 0.10113 0.10703 0.11547 0.12375 0.12552 0.13899 0.14239 0.14450 0.14856 0.16247 0.16707 0.17347 0.17680 0.18363 0.18868 0.20227 0.20688 0.21500 0.22848 0.23438 0.24622 0.25278 0.25701 0.27280 0.28149 0.29303 0.30389 0.31077 0.32422 0.32750 0.33179 0.33538 0.34829 0.35374 0.35884 0.36501 0.37351 0.38109 0.38386 0.39164 0.40153 0.41164 0.41374 0.41896 0.44256 0.44909 0.46203 0.47910 0.48828 0.50887 0.52208 0.53353 0.58664 0.59698 0.60524 0.61158 0.61287 0.64299 0.64894 0.65723 0.70302 0.71632 0.73567 0.76018 0.78242 0.79232 0.81303 0.83390 0.86312 0.87893 0.88580 0.90798 0.93017 0.94479 0.96812 0.98220 0.99498 1.00593 1.02458 1.02549 1.05683 1.07048 1.08036 1.09234 1.12930 1.14287 1.16433 1.18088 1.19880 1.21669 1.23208 1.25617 1.28528 1.30982 1.33539 1.41255 1.43705 1.58227 5.08379 5.15631 5.21764 7.40177 22.27630 22.41611 22.51020 22.55376 22.58252 22.59989 22.63602 22.63858 22.64144 22.68172 22.76164 31.45764 41.42894 41.45421 191.64649</array>
                        <matrix cols="188"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="188">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="188">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  H  1S|2S|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|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="188">0.74108 1.22730 0.97863 1.00426 1.14798 0.60901 1.79779 1.79594 1.79625 0.20977 0.20939 0.20847 0.70145 0.68396 0.69725 0.55989 0.42190 0.31568 1.13286 0.85893 0.97730 1.01783 1.22511 0.92503 1.10941 0.50272 0.34475 0.45052 1.13286 0.85890 0.97929 1.02114 1.22928 1.21465 0.81591 0.49848 0.49716 0.28602 1.16043 0.82960 0.91267 0.98320 0.90706 0.90029 0.90906 0.20481 0.32257 0.18645 1.17445 0.81405 0.75739 0.42569 0.74932 0.91348 0.87206 -0.02985 -0.05396 0.02549 1.17433 0.81423 0.75059 0.63796 0.82532 0.97074 0.84150 0.12719 0.29757 0.09442 1.17424 0.81430 0.72767 0.70596 0.91694 0.86675 0.93474 0.20407 0.13614 0.23313 1.17420 0.81431 0.72406 0.71550 0.90854 0.89885 0.91975 0.17716 0.17721 0.19844 1.17445 0.81390 0.75162 0.56810 0.77951 0.88140 0.91237 -0.05175 0.11713 0.05760 1.17439 0.81405 0.75693 0.53580 0.91219 0.81393 0.88567 0.03968 0.13135 0.17389 1.17439 0.81405 0.75572 0.54181 0.90893 0.83850 0.86551 0.02441 0.20294 0.13061 1.17440 0.81406 0.75345 0.55090 0.89996 0.83775 0.87147 0.08300 0.22710 0.15015 1.17440 0.81406 0.75327 0.55026 0.90085 0.82801 0.88032 0.09676 0.17149 0.19636 1.17446 0.81405 0.76287 0.38638 0.89499 0.80911 0.85527 -0.09630 0.03041 -0.08244 1.17419 0.81433 0.72353 0.73288 0.87250 0.92843 0.93348 0.14531 0.23293 0.24197 0.50231 0.20717 0.51191 0.24022 0.50893 0.25827 0.50674 0.27848 0.50842 0.26030 0.50581 0.24617 0.50777 0.27890 0.50673 0.24357 0.50756 0.21154 0.50709 0.21006 0.51439 0.24307 0.51451 0.24305 0.50952 0.26135 0.50927 0.26085 0.50553 0.25079</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">0.894003 -0.544462 -0.533697 -0.316157 0.351875 -0.533860 -0.713924 -0.708023 -0.004326 -0.237890 -0.256875 -0.362229 -0.365787 0.451190 -0.799554 0.290518 0.247871 0.232796 0.214781 0.231285 0.248023 0.213322 0.249697 0.280902 0.282845 0.242544 0.242441 0.229128 0.229882 0.243681</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-8.32078936e-01 1.22194813e+00 1.10293435e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.1149 3.1059 2.8034</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6881</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.4167 3.2242 -5.0228</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.6493 -12.4752 -7.1741 3.4167 3.2242 -5.0228</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-50.3031 26.2544 35.7107 -17.7146 23.9454 16.0239 -20.7380 9.6875 3.6370 9.6420</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4176.1327 -761.9653 -625.8550 -25.8678 7.9995 4.3218 -8.5910 49.8516 -35.0085 -887.1272 -858.8427 -209.2249 -27.9980 19.6437 8.1084</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">-1030.3283674</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.738E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.777E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.6087533,-9.2749793,-5.333774,2.5402016,2.3971009,-3.7343291</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H15N1O2S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.8320789 1.2219481 1.1029343</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.83953697"
                        y3="-0.79471995"
                        z3="-0.54023598">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000027655 0.000062310 -0.000050059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000011123 -0.000038269 0.000024583</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000002726 0.000003044 0.000055417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000038742 -0.000009377 -0.000020984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000047774 -0.000012316 -0.000038285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002352 0.000002930 0.000066296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000009399 0.000017482 0.000017246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000002108 -0.000011318 -0.000005166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000043526 -0.000021994 -0.000003409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000018400 0.000014912 0.000000553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000009575 0.000012606 -0.000001520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000011941 -0.000009636 -0.000007048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001908 0.000004399 -0.000002209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001444 -0.000003987 0.000008000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000009149 0.000002331 0.000002811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001558 -0.000002682 -0.000022383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004746 0.000005768 -0.000013937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003576 -0.000007796 -0.000002439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001176 0.000000163 -0.000003039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001804 -0.000002099 0.000000046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000595 -0.000005840 0.000000367</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000004417 0.000003192 0.000002749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001368 0.000005135 0.000001763</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002152 -0.000003504 -0.000000143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000253 -0.000001034 0.000001382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000047 -0.000001130 -0.000002272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000663 -0.000001166 -0.000000351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002422 -0.000004914 -0.000004349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000004034 -0.000000116 0.000001281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000004238 0.000002904 -0.000004902</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.13034619"
                        y3="-2.18727873"
                        z3="0.27785719"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.1484774"
                        y3="-0.67437868"
                        z3="-2.13434785"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.72908452"
                        y3="0.7028413"
                        z3="0.33085897"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.28226145"
                        y3="0.63582523"
                        z3="0.30605834"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.5241819"
                        y3="0.23772858"
                        z3="1.55702619"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.87968572"
                        y3="2.03405134"
                        z3="0.20543994"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.00272285"
                        y3="-0.44183653"
                        z3="-0.50002284"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.95563792"
                        y3="-0.32414086"
                        z3="-0.24107446"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.56547096"
                        y3="0.56758506"
                        z3="-1.13730692"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.6228628"
                        y3="-0.90681558"
                        z3="0.84710127"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.92082005"
                        y3="0.89477224"
                        z3="-0.91566593"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.9783886"
                        y3="-0.56273155"
                        z3="1.04620048"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.64382375"
                        y3="0.33871007"
                        z3="0.17372406"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.10956924"
                        y3="0.67504321"
                        z3="0.37905325"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.47173946"
                        y3="-0.83623802"
                        z3="1.78750605"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.43776828"
                        y3="0.91432768"
                        z3="2.41402279"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.25773584"
                        y3="2.77406898"
                        z3="0.73687438"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.89280744"
                        y3="2.04246018"
                        z3="0.64972474"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.9602581"
                        y3="2.34513353"
                        z3="-0.85128905"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.94559061"
                        y3="-0.2276939"
                        z3="-1.58119551"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.06764551"
                        y3="-0.46194598"
                        z3="-0.20302927"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.57796876"
                        y3="-1.44570531"
                        z3="-0.32696166"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.00416652"
                        y3="0.97624548"
                        z3="-1.98330804"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.1043935"
                        y3="-1.61823802"
                        z3="1.4978886"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.42314419"
                        y3="1.59031524"
                        z3="-1.59777247"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.52581764"
                        y3="-1.002667"
                        z3="1.88772474"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.39939146"
                        y3="0.59888788"
                        z3="1.44132217"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.34433985"
                        y3="1.69571675"
                        z3="0.03036374"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.75518353"
                        y3="-0.02252363"
                        z3="-0.18893991"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.18819999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H15NO2S/c1-9-4-6-10(7-5-9)15(13,14)12-8-11(12,2)3/h4-7H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,7,8,12,13,10,11,6,14,9,5,4,2,3,1/E:(2,3)(4,5)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.1,14.1/rA:30SO1O1NCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4s5;s5;s5;s1;s9;s9;s10;s11;s12s13;s14;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;s15;s15;/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">000278336</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H15NO2S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="0.83954"
                        y3="-0.79472"
                        z3="-0.54024"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.13035"
                        y3="-2.18728"
                        z3="0.27786"/>
                  <atom elementType="O"
                        id="a3"
                        x3="1.14848"
                        y3="-0.67438"
                        z3="-2.13435"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.72909"
                        y3="0.70284"
                        z3="0.33086"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.28226"
                        y3="0.63583"
                        z3="0.30606"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.52418"
                        y3="0.23773"
                        z3="1.55703"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.87969"
                        y3="2.03405"
                        z3="0.20544"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.00272"
                        y3="-0.44184"
                        z3="-0.50002"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.95564"
                        y3="-0.32414"
                        z3="-0.24107"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.56547"
                        y3="0.56759"
                        z3="-1.13731"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.62286"
                        y3="-0.90682"
                        z3="0.8471"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.92082"
                        y3="0.89477"
                        z3="-0.91567"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.97839"
                        y3="-0.56273"
                        z3="1.0462"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.64382"
                        y3="0.33871"
                        z3="0.17372"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.10957"
                        y3="0.67504"
                        z3="0.37905"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.47174"
                        y3="-0.83624"
                        z3="1.78751"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.43777"
                        y3="0.91433"
                        z3="2.41402"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.25774"
                        y3="2.77407"
                        z3="0.73687"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.89281"
                        y3="2.04246"
                        z3="0.64973"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.96026"
                        y3="2.34513"
                        z3="-0.85129"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.94559"
                        y3="-0.22769"
                        z3="-1.5812"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.06765"
                        y3="-0.46195"
                        z3="-0.20303"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.57797"
                        y3="-1.44571"
                        z3="-0.32696"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.00417"
                        y3="0.97625"
                        z3="-1.98331"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.10439"
                        y3="-1.61824"
                        z3="1.49789"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.42314"
                        y3="1.59032"
                        z3="-1.59777"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.52582"
                        y3="-1.00267"
                        z3="1.88773"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.39939"
                        y3="0.59889"
                        z3="1.44132"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.34434"
                        y3="1.69572"
                        z3="0.03036"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.75518"
                        y3="-0.02252"
                        z3="-0.18894"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
               </bondArray>
               <formula concise="C11H15NO2S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">210.18819999999994</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/C11H15NO2S/c1-9-4-6-10(7-5-9)15(13,14)12-8-11(12,2)3/h4-7H,8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,7,8,12,13,10,11,6,14,9,5,4,2,3,1/E:(2,3)(4,5)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.1,14.1/rA:30SO1O1NCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4s5;s5;s5;s1;s9;s9;s10;s11;s12s13;s14;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;s15;s15;/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-9389.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=000278336-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">000278336</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000177 0.000044 0.156550 0.031563</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.175181e-05</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">1115.1224330908</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">432</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.839537"
                                 y3="-0.79472"
                                 z3="-0.540236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.130346"
                                 y3="-2.187279"
                                 z3="0.277857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.148477"
                                 y3="-0.674379"
                                 z3="-2.134348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.729085"
                                 y3="0.702841"
                                 z3="0.330859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.282261"
                                 y3="0.635825"
                                 z3="0.306058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.524182"
                                 y3="0.237729"
                                 z3="1.557026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.879686"
                                 y3="2.034051"
                                 z3="0.20544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.002723"
                                 y3="-0.441837"
                                 z3="-0.500023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.955638"
                                 y3="-0.324141"
                                 z3="-0.241074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.565471"
                                 y3="0.567585"
                                 z3="-1.137307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.622863"
                                 y3="-0.906816"
                                 z3="0.847101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.92082"
                                 y3="0.894772"
                                 z3="-0.915666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.978389"
                                 y3="-0.562732"
                                 z3="1.0462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.643824"
                                 y3="0.33871"
                                 z3="0.173724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.109569"
                                 y3="0.675043"
                                 z3="0.379053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.471739"
                                 y3="-0.836238"
                                 z3="1.787506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.437768"
                                 y3="0.914328"
                                 z3="2.414023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.257736"
                                 y3="2.774069"
                                 z3="0.736874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.892807"
                                 y3="2.04246"
                                 z3="0.649725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.960258"
                                 y3="2.345134"
                                 z3="-0.851289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.945591"
                                 y3="-0.227694"
                                 z3="-1.581196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.067646"
                                 y3="-0.461946"
                                 z3="-0.203029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.577969"
                                 y3="-1.445705"
                                 z3="-0.326962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.004167"
                                 y3="0.976245"
                                 z3="-1.983308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.104394"
                                 y3="-1.618238"
                                 z3="1.497889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.423144"
                                 y3="1.590315"
                                 z3="-1.597772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.525818"
                                 y3="-1.002667"
                                 z3="1.887725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.399391"
                                 y3="0.598888"
                                 z3="1.441322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.34434"
                                 y3="1.695717"
                                 z3="0.030364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.755184"
                                 y3="-0.022524"
                                 z3="-0.18894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H15NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.18819999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15NO2S/c1-9-4-6-10(7-5-9)15(13,14)12-8-11(12,2)3/h4-7H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,7,8,12,13,10,11,6,14,9,5,4,2,3,1/E:(2,3)(4,5)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.1,14.1/rA:30SO1O1NCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4s5;s5;s5;s1;s9;s9;s10;s11;s12s13;s14;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 1.641057 0.000000 1.628226 2.847442 0.000000 1.947509 2.951964 2.882895 0.000000 2.954585 3.549852 3.496463 1.554819 0.000000 2.881404 3.075665 4.043606 1.533621 1.515944 0.000000 4.219062 5.038228 4.502189 2.532377 1.523836 2.625062 0.000000 3.183063 3.449959 3.297243 2.677701 1.526495 2.622850 2.577370 0.000000 1.879786 2.844627 2.852096 2.930791 4.379575 3.957020 5.398222 4.966513 0.000000 2.827796 4.106019 3.146757 3.609419 5.058504 4.908513 5.796829 5.694721 1.403676 0.000000 2.828548 3.089302 4.077179 3.754072 5.170368 4.360271 6.272039 5.803289 1.403148 2.472858 0.000000 4.139519 5.228334 4.528421 4.817912 6.327549 6.016141 6.985823 7.063620 2.408893 1.411789 2.835094 0.000000 4.140913 4.484552 5.211466 4.926835 6.417171 5.583903 7.381284 7.151318 2.409465 2.835781 1.412616 2.444698 0.000000 4.679202 5.402237 5.414766 5.387526 6.933718 6.322027 7.712223 7.715755 2.799602 2.467942 2.467601 1.420813 1.420076 0.000000 6.196544 6.865833 6.877591 6.838880 8.392239 7.736473 9.093061 9.222476 4.317183 3.856362 3.857261 2.552489 2.553253 1.517791 0.000000 2.843271 2.429750 4.142241 2.245466 2.240224 1.099671 3.567045 2.780693 4.015507 5.179220 4.201798 6.275606 5.507108 6.433110 7.857731 0.000000 3.768665 3.986543 4.987378 2.210550 2.287848 1.095307 2.865440 3.574903 4.483141 5.362658 4.718107 6.308857 5.778183 6.506615 7.820528 1.859613 0.000000 4.496104 5.417699 4.958294 2.606071 2.181351 2.764737 1.103119 3.525191 5.320508 5.625340 6.114026 6.666123 7.079490 7.340275 8.633987 3.841346 2.635112 0.000000 5.088673 5.673191 5.399285 3.450419 2.165776 3.112978 1.106288 2.878524 6.371706 6.861348 7.154799 8.051112 8.300599 8.717993 10.099040 3.929761 3.226863 1.793406 0.000000 4.437830 5.461331 4.320858 3.012098 2.172756 3.507628 1.104509 2.809341 5.627026 5.811641 6.680640 7.032562 7.758928 7.930854 9.304016 4.393183 3.876525 1.788794 1.792848 0.000000 3.324558 3.901494 2.886062 3.071604 2.178853 3.476415 2.883037 1.103656 5.082054 5.585813 6.112734 6.989310 7.413296 7.810235 9.308783 3.727025 4.420353 3.854501 3.320817 2.674401 0.000000 4.254568 4.325547 4.374358 3.575997 2.156819 3.171206 2.794297 1.105744 6.024980 6.777245 6.787017 8.134133 8.143059 8.756295 10.257059 3.292576 3.957190 3.825047 2.651378 3.086462 1.792547 0.000000 2.822814 2.628040 3.124743 2.909871 2.195660 2.737486 3.533155 1.103683 4.671068 5.582560 5.358869 6.932436 6.756556 7.455811 8.970471 2.462960 3.792468 4.363575 3.853571 3.845975 1.786561 1.789491 0.000000 2.935646 4.435865 2.716845 3.591766 4.871401 5.052585 5.455419 5.411103 2.174566 1.094433 3.455419 2.195463 3.929875 3.468000 4.746135 5.439307 5.584556 5.366133 6.545531 5.272650 5.109919 6.488813 5.441075 0.000000 2.934451 2.608898 4.377150 3.844213 5.073855 4.076110 6.312741 5.608762 2.172742 3.454659 1.094740 3.929360 2.197720 3.468683 4.748932 3.672074 4.449731 6.236961 7.077182 6.846726 6.075914 6.505706 5.028357 4.342824 0.000000 4.997722 6.206647 5.129958 5.572494 7.035487 6.866799 7.535237 7.776773 3.405049 2.170012 3.931168 1.096074 3.438605 2.180232 2.754921 7.217888 7.134546 7.175375 8.626165 7.459331 7.589709 8.845937 7.736146 2.525306 5.025389 0.000000 4.999456 5.067035 6.175263 5.739912 7.178876 6.184694 8.178828 7.918005 3.405585 3.931853 2.171019 3.438793 1.096077 2.179683 2.756641 6.000703 6.286193 7.848872 9.037626 8.645884 8.273811 8.860658 7.454187 5.025904 2.528674 4.345433 0.000000 6.692753 7.194014 7.568434 7.215200 8.755642 7.932643 9.470394 9.656691 4.840390 4.620525 4.108821 3.433111 2.714173 2.180943 1.103726 8.008378 7.903588 8.953966 10.423045 9.793287 9.856345 10.648386 9.375510 5.584665 4.833823 3.758267 2.504901 0.000000 6.690904 7.553838 7.242928 7.149087 8.695839 8.146782 9.231889 9.603022 4.838823 4.112905 4.614069 2.722120 3.424944 2.180315 1.103846 8.401752 8.176405 8.698144 10.261726 9.368810 9.622861 10.635762 9.465929 4.838349 5.577909 2.520502 3.746744 1.787978 0.000000 6.649063 7.232882 7.202087 7.537283 9.074903 8.465461 9.859805 9.771865 4.809296 4.336049 4.351026 3.066461 3.086744 2.172523 1.107264 8.500043 8.647403 9.482130 10.878751 10.021693 9.802322 10.831756 9.442046 5.175853 5.198225 3.166144 3.200514 1.780589 1.780236 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H15NO2S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.701315"
                                 y3="-0.812387"
                                 z3="0.371364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.971248"
                                 y3="-2.094551"
                                 z3="-0.616694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.038915"
                                 y3="-0.889577"
                                 z3="1.962334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.582184"
                                 y3="0.77875"
                                 z3="-0.32516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.135233"
                                 y3="0.705508"
                                 z3="-0.336884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.353359"
                                 y3="0.465949"
                                 z3="-1.613352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.740738"
                                 y3="2.079351"
                                 z3="-0.076127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.86488"
                                 y3="-0.464746"
                                 z3="0.317569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.096691"
                                 y3="-0.304353"
                                 z3="0.164793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.686507"
                                 y3="0.47193"
                                 z3="1.174647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.785695"
                                 y3="-0.747311"
                                 z3="-0.974455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.044048"
                                 y3="0.827089"
                                 z3="1.019428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.142937"
                                 y3="-0.378153"
                                 z3="-1.105227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.788721"
                                 y3="0.410824"
                                 z3="-0.116747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.256309"
                                 y3="0.773317"
                                 z3="-0.252659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.291936"
                                 y3="-0.57143"
                                 z3="-1.973003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.254919"
                                 y3="1.242932"
                                 z3="-2.379057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.112892"
                                 y3="2.880538"
                                 z3="-0.501309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.74588"
                                 y3="2.139885"
                                 z3="-0.534273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.841388"
                                 y3="2.258033"
                                 z3="1.009176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.827837"
                                 y3="-0.384946"
                                 z3="1.417712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.924287"
                                 y3="-0.450736"
                                 z3="0.001134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.432543"
                                 y3="-1.438729"
                                 z3="0.030239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.108481"
                                 y3="0.772203"
                                 z3="2.054139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.282066"
                                 y3="-1.374601"
                                 z3="-1.716965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.531054"
                                 y3="1.434734"
                                 z3="1.790772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.707155"
                                 y3="-0.710046"
                                 z3="-1.98437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.565197"
                                 y3="0.82896"
                                 z3="-1.31082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.480208"
                                 y3="1.743963"
                                 z3="0.222938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.894977"
                                 y3="0.012776"
                                 z3="0.236948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                        </bondArray>
                        <formula concise="C11H15NO2S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">210.18819999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H15NO2S/c1-9-4-6-10(7-5-9)15(13,14)12-8-11(12,2)3/h4-7H,8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,7,8,12,13,10,11,6,14,9,5,4,2,3,1/E:(2,3)(4,5)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,13.1,14.1/rA:30SO1O1NCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4s5;s5;s5;s1;s9;s9;s10;s11;s12s13;s14;s6;s6;s7;s7;s7;s8;s8;s8;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1773237 0.2713450 0.2651220</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= 7750 NPrTT= 38585 LenC2= 6972 LenP2D= 22378.</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= 188 RedAO= T EigKep= 8.60D-04 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 182 182 182 183 183 MxSgAt= 30 MxSgA2= 30.</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">-1029.70165005070</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.18142026490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.520229785797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.67546960861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.494049343707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.91960994126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.244140332657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.27956870366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.359958762397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.28970543744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010136733777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.31280860432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023103166882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.32770858124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014899976925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.32817985551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000471274269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.32827597264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000096117129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.32828104682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005074178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.32838422824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103181418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.32838385669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000371548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.32838429688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000440187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.32838441590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.32838446238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.32838446962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007244</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.32838447021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.32838447027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1030.32838447028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1030.32838447</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.026143119581e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.648676492447e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.477082555305e+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=161327011.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      127210 IEndB=      127210 NGot=   939524096 MDV=   781572626</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572626 LenY=   781536841</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=  17766 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523604 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=161208734.</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= 17766 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 8.26D-15 1.08D-09 XBig12= 3.39D+02 9.18D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 8.26D-15 1.08D-09 XBig12= 2.48D+02 4.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 8.26D-15 1.08D-09 XBig12= 5.80D-01 1.50D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 8.26D-15 1.08D-09 XBig12= 1.68D-04 1.58D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 8.26D-15 1.08D-09 XBig12= 1.52D-08 1.19D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 8.26D-15 1.08D-09 XBig12= 1.90D-12 1.23D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.26D-15 1.08D-09 XBig12= 6.73D-16 2.68D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 428 with 93 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 161.85 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">225.093 2.587 121.654 -3.276 11.225 138.792</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">340.349 10.951 270.157 -12.296 47.579 334.072</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">PT1524.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T14:47:36.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-88.28531 -18.76210 -18.75956 -14.04055 -9.96007 -9.95682 -9.93964 -9.93555 -9.93352 -9.93327 -9.92626 -9.92598 -9.90732 -9.89658 -9.89116 -7.87692 -5.89691 -5.89506 -5.89384 -0.96460 -0.88136 -0.87204 -0.80639 -0.73260 -0.69989 -0.69387 -0.66359 -0.63380 -0.62011 -0.57362 -0.56995 -0.53693 -0.50692 -0.47582 -0.44923 -0.44063 -0.42692 -0.42251 -0.40401 -0.39865 -0.39494 -0.39241 -0.38897 -0.37823 -0.35612 -0.35058 -0.34140 -0.33974 -0.33426 -0.32156 -0.31874 -0.31788 -0.29772 -0.25487 -0.24884 -0.24378 -0.24177 -0.23566 -0.23129 -0.21985</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.09337 -0.07281 -0.05969 -0.01643 0.00041 0.01085 0.05510 0.07543 0.07779 0.08455 0.09999 0.10113 0.10703 0.11547 0.12375 0.12552 0.13899 0.14240 0.14449 0.14856 0.16247 0.16706 0.17347 0.17680 0.18363 0.18868 0.20227 0.20688 0.21499 0.22848 0.23438 0.24622 0.25278 0.25701 0.27280 0.28144 0.29302 0.30388 0.31076 0.32421 0.32750 0.33179 0.33539 0.34828 0.35373 0.35883 0.36502 0.37351 0.38109 0.38384 0.39165 0.40154 0.41165 0.41379 0.41894 0.44254 0.44908 0.46201 0.47912 0.48827 0.50888 0.52209 0.53352 0.58665 0.59699 0.60524 0.61158 0.61288 0.64299 0.64897 0.65725 0.70303 0.71634 0.73568 0.76019 0.78242 0.79232 0.81301 0.83390 0.86313 0.87893 0.88579 0.90797 0.93018 0.94478 0.96812 0.98219 0.99497 1.00594 1.02459 1.02552 1.05683 1.07049 1.08035 1.09233 1.12930 1.14287 1.16432 1.18087 1.19879 1.21669 1.23209 1.25617 1.28529 1.30982 1.33538 1.41255 1.43706 1.58228 5.08379 5.15632 5.21766 7.40177 22.27629 22.41611 22.51019 22.55375 22.58251 22.59989 22.63601 22.63858 22.64143 22.68172 22.76164 31.45764 41.42894 41.45420 191.64649</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">0.894050 -0.544477 -0.533700 -0.316144 0.351844 -0.533891 -0.713885 -0.707937 -0.004419 -0.237829 -0.256852 -0.362240 -0.365769 0.451134 -0.799551 0.290526 0.247877 0.232785 0.214770 0.231270 0.248003 0.213299 0.249675 0.280898 0.282867 0.242551 0.242427 0.229127 0.229905 0.243686</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">S O O N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.894050 -0.544477 -0.533700 -0.316144 0.351844 0.004513 -0.035061 0.003040 -0.004419 0.043069 0.026015 -0.119689 -0.123342 0.451134 -0.096833</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">8.45820025e-01 1.35018232e+00 -9.29273441e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.25092993e+02 2.58727129e+00 1.21654288e+02 -3.27646869e+00 1.12246906e+01 1.38791732e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.1044 -2.0741 0.0018 0.0022 0.0024 10.5389 23.3730 31.2788 44.2224</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="84">22.4499 31.2456 44.1883 47.0313 110.6853 122.7488 146.1616 158.7521 172.7632 218.0988 226.9230 233.6827 259.2676 293.6243 309.4982 352.1642 376.6757 381.0840 393.7296 407.6024 439.5341 466.9850 495.0577 521.9406 592.5630 622.2659 649.9185 708.1936 723.9235 776.7462 800.5597 828.4272 849.7214 863.7820 915.0113 928.4505 958.1304 962.4736 981.5563 992.2099 995.6280 1004.7287 1035.3462 1049.4925 1056.0873 1059.4529 1107.3274 1118.8710 1123.2894 1184.8731 1218.8922 1282.5113 1297.2551 1329.5866 1381.6271 1385.1093 1392.2208 1399.5093 1403.2164 1451.1426 1458.5924 1463.8936 1471.3813 1474.1377 1475.3102 1478.7085 1482.7973 1596.4131 1596.8511 2980.2637 2982.7761 2987.8558 3057.0505 3062.8146 3077.0409 3081.8672 3092.2375 3095.9781 3098.5157 3135.1912 3136.8506 3161.8369 3166.3895 3171.2266</array>
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