<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210038</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="-1.45431"
                        y3="-0.76199"
                        z3="-0.87151"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.63514"
                        y3="-0.58767"
                        z3="-1.7077"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.25173"
                        y3="-1.31281"
                        z3="-1.4891"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.79355"
                        y3="-0.71346"
                        z3="1.91667"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.21679"
                        y3="-0.29633"
                        z3="0.18052"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.86745"
                        y3="-1.72853"
                        z3="0.55719"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.01965"
                        y3="0.82534"
                        z3="-0.26208"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.14408"
                        y3="1.05623"
                        z3="0.47354"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.08913"
                        y3="-3.16834"
                        z3="0.11087"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.09872"
                        y3="-1.13675"
                        z3="1.22959"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.05666"
                        y3="-0.07332"
                        z3="0.89997"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.86483"
                        y3="1.89562"
                        z3="-0.56957"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.11194"
                        y3="-1.41206"
                        z3="0.60688"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.42487"
                        y3="0.25033"
                        z3="-1.18918"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.45751"
                        y3="2.34718"
                        z3="0.91814"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.55715"
                        y3="3.18847"
                        z3="-0.13347"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.39612"
                        y3="3.41221"
                        z3="0.6125"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.70318"
                        y3="-2.74346"
                        z3="-0.01682"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.20678"
                        y3="1.56036"
                        z3="-1.14515"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.01722"
                        y3="-1.71815"
                        z3="1.3030"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.29671"
                        y3="-3.81792"
                        z3="0.97189"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.94375"
                        y3="-3.26588"
                        z3="-0.57411"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.20396"
                        y3="-3.58194"
                        z3="-0.39557"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.42567"
                        y3="-1.76981"
                        z3="2.0670"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.95324"
                        y3="-1.06059"
                        z3="0.54018"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.90501"
                        y3="-0.14131"
                        z3="1.64958"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.77288"
                        y3="1.72112"
                        z3="-1.16325"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.15391"
                        y3="-1.14348"
                        z3="0.32868"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.07095"
                        y3="-1.48519"
                        z3="1.72119"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.96619"
                        y3="-0.50527"
                        z3="-1.80392"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.43958"
                        y3="0.38291"
                        z3="-1.69884"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.3585"
                        y3="2.51763"
                        z3="1.50851"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.22098"
                        y3="4.01735"
                        z3="-0.37611"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.15436"
                        y3="4.41785"
                        z3="0.95872"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.69199"
                        y3="-3.03523"
                        z3="0.30255"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.67425"
                        y3="-2.69854"
                        z3="-1.11306"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.38936"
                        y3="-3.54547"
                        z3="0.27233"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.64297"
                        y3="2.35616"
                        z3="-0.64427"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.15775"
                        y3="1.45018"
                        z3="-0.61051"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.4354"
                        y3="1.90898"
                        z3="-2.15946"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
               </bondArray>
               <formula concise="C 14 H 21 N 1 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.2196999999998</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/C14H21NO3S/c1-5-15(6-2)14(16)12-9-7-8-10-13(12)19(17,18)11(3)4/h7-11H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,9,10,13,14,17,16,15,12,6,8,7,11,5,4,2,3,1/E:(1,2)(3,4)(5,6)(17,18)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:40SO1O1O1NCC3C3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s6;s6;s4s5s8;s7;s5;s5;s8;s12;s15s16;s13;s14;s6;s9;s9;s9;s10;s10;s10;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19732.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=000210038.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000210038</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 1 1 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 3 6 7 11 11 13 14 9 10 20 8 12 11 15 21 22 23 24 25 26 16 27 18 28 29 19 30 31 17 32 17 33 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4574 1.4598 1.7737 1.755 1.2299 1.3832 1.4926 1.4894 1.5236 1.5226 1.131 1.396 1.398 1.5134 1.4009 1.0984 1.0996 1.1005 1.0995 1.1006 1.0976 1.3987 1.0988 1.526 1.1114 1.1175 1.5263 1.1144 1.1172 1.3987 1.0906 1.3981 1.0893 1.0907 1.0998 1.0975 1.0944 1.0964 1.0965 1.0966</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">2 2 2 3 3 6 11 11 13 1 1 1 9 9 10 1 1 8 7 7 11 6 6 6 21 21 22 6 6 6 24 24 25 4 4 5 7 7 16 5 5 5 18 18 28 5 5 5 19 19 30 8 8 17 12 12 17 15 15 16 13 13 13 35 35 36 14 14 14 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">3 6 7 6 7 7 13 14 14 9 10 20 10 20 20 8 12 12 11 15 15 21 22 23 22 23 23 24 25 26 25 26 26 5 8 8 16 27 27 18 28 29 28 29 29 19 30 31 30 31 31 17 32 32 17 33 33 16 34 34 35 36 37 36 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">118.0258 109.7926 106.9617 109.0891 106.5086 105.7145 118.3555 122.4354 116.9534 108.2332 109.407 110.5519 112.2706 108.1319 108.2476 122.6195 117.7964 119.5562 121.8503 120.4094 117.6098 110.9001 112.2963 111.8965 106.7976 106.8875 107.7664 110.673 112.2178 112.2551 106.6213 106.4524 108.2968 121.7004 119.4969 118.6536 120.4032 119.7923 119.8033 112.0103 108.0653 108.1652 111.0797 109.916 107.4465 111.1055 109.0453 109.8697 110.4281 111.2919 104.9044 119.7223 120.0441 120.2307 119.8005 119.9897 120.2099 120.1036 119.8298 120.0665 111.0421 112.3077 111.3117 106.0614 107.778 108.0841 111.8842 111.8464 110.6691 107.228 107.3984 107.5856</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">2 2 2 3 3 3 7 7 7 2 2 3 3 6 6 13 13 14 14 11 11 11 14 14 14 11 11 11 13 13 13 1 1 1 10 10 10 20 20 20 1 1 1 9 9 9 20 20 20 1 1 12 12 1 1 8 8 7 7 15 15 7 7 11 11 7 7 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 8 8 32 32 12 12 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">9 10 20 9 10 20 9 10 20 8 12 8 12 8 12 4 8 4 8 18 28 29 18 28 29 19 30 31 19 30 31 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 15 11 15 16 27 16 27 4 5 4 5 17 32 17 32 17 33 17 33 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 16 34 16 34 15 34 15 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">71.8167 -50.8061 -169.9257 -58.9491 178.428 59.3085 -173.1376 64.2396 -54.88 -173.6939 4.3739 -46.6265 131.4413 69.3327 -112.5994 4.4625 179.9997 166.8715 -17.5913 86.528 -150.7946 -34.7592 -76.8441 45.8334 161.8688 96.0628 -141.9966 -27.535 -101.2968 20.6437 135.1054 177.0259 -63.5723 57.7765 -62.1134 57.2883 178.6372 57.2372 176.639 -62.0122 175.0658 56.0944 -66.1518 54.8838 -64.0876 173.6662 -64.3992 176.6294 54.3832 -5.357 178.8964 176.6079 0.8613 -178.7734 0.8143 -0.6442 178.9434 -83.1139 101.2484 92.7466 -82.8911 -0.5457 178.8419 -176.4687 2.9189 0.1123 -179.9413 -179.4753 0.4711 -62.1153 56.4563 177.8028 176.9352 -64.4933 56.8532 58.1574 176.7289 -61.9246 -65.4423 54.8827 174.8261 173.4256 -66.2493 53.6941 57.3391 177.6641 -62.3925 0.0075 179.9318 -179.3788 0.5454 0.2073 -179.7167 -179.7389 0.337</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">217</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12880 NPrTT= 64007 LenC2= 11880 LenP2D= 37742.</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= 240 RedAO= T EigKep= 5.62D-04 NBF= 240</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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 13 out of a maximum of 217</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="114">0.00186 0.00330 0.00430 0.00461 0.00462 0.00482 0.00601 0.00802 0.01231 0.01334 0.01790 0.01950 0.02099 0.02103 0.02110 0.02114 0.02124 0.02188 0.02639 0.02800 0.03136 0.04253 0.04550 0.04695 0.04739 0.05339 0.05396 0.05452 0.05484 0.05510 0.05540 0.05674 0.05713 0.05837 0.05865 0.06287 0.08427 0.08640 0.09415 0.09622 0.12770 0.12887 0.13222 0.14122 0.15247 0.15717 0.15868 0.15932 0.15998 0.15999 0.16000 0.16000 0.16001 0.16005 0.16012 0.16024 0.16029 0.16069 0.16082 0.16154 0.16329 0.17334 0.18597 0.21304 0.21979 0.22272 0.22372 0.22757 0.23798 0.24489 0.24676 0.25245 0.25423 0.27318 0.29664 0.29789 0.29867 0.30157 0.30425 0.31215 0.31753 0.31957 0.32221 0.32413 0.32546 0.33502 0.33632 0.33645 0.33709 0.33743 0.33810 0.33848 0.33874 0.33950 0.34005 0.34060 0.34101 0.34275 0.34516 0.34657 0.34775 0.34888 0.35224 0.35770 0.41722 0.43957 0.45551 0.46035 0.46668 0.49543 0.50551 0.55839 0.90490 0.92058</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.33772599D-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">0.00120266 0.00000074</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000038 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="207">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="207">3.10549 3.10855 3.78490 3.61386 2.42030 2.59905 2.80929 2.80243 2.88560 2.88122 2.08726 2.66701 2.65008 2.87034 2.68176 2.09092 2.08696 2.08575 2.09111 2.08728 2.08627 2.67279 2.07126 2.91784 2.08935 2.08410 2.91451 2.09108 2.08190 2.67061 2.07013 2.67163 2.06891 2.06986 2.08249 2.08709 2.08874 2.08675 2.08795 2.08859 2.09617 1.88081 1.83937 1.88981 1.86958 1.87797 2.05308 2.15602 2.04652 1.83159 1.86079 1.73867 2.02901 1.97720 1.98914 2.10270 2.01885 2.15833 2.13593 2.03982 2.10051 1.89570 1.94633 1.94029 1.89129 1.88889 1.89985 1.89446 1.93689 1.95760 1.89016 1.87979 1.90290 2.14560 2.06969 2.06637 2.06677 2.07849 2.13761 1.96153 1.88245 1.87414 1.93619 1.91524 1.89192 1.97900 1.87803 1.89718 1.92262 1.92846 1.85364 2.10871 2.07699 2.09733 2.08855 2.09312 2.10151 2.10388 2.08611 2.09319 1.92327 1.95167 1.91734 1.88034 1.90207 1.88796 1.93939 1.94893 1.91799 1.88684 1.88736 1.88125 1.39056 -0.77151 -2.84361 -0.90163 -3.06370 1.14739 -2.91692 1.20420 -0.86790 -2.92507 0.13232 -0.67392 2.38347 1.35469 -1.87111 0.04790 3.12943 2.93212 -0.26955 1.49400 -2.64950 -0.61383 -1.40657 0.73311 2.76878 1.98899 -2.16346 -0.16306 -1.40908 0.72165 2.72205 3.01100 -1.18916 0.93456 -1.22156 0.86146 2.98519 1.13224 -3.06792 -0.94419 3.08828 1.01310 -1.12005 1.05384 -1.02134 3.12869 -1.29469 2.91332 0.78016 -0.19171 3.07587 3.04109 0.02548 -3.08147 0.03370 -0.02708 3.08809 -1.16812 2.03088 1.84322 -1.24096 -0.00703 3.11526 -3.02535 0.09695 0.00979 -3.13678 -3.10443 0.03218 -1.00819 1.08266 -3.10408 -3.11726 -1.02641 1.07004 1.07583 -3.11650 -1.02005 -1.11724 0.99101 3.07771 3.06024 -1.11470 0.97200 1.01754 3.12579 -1.07069 -0.00873 3.13608 -3.13080 0.01401 0.00737 -3.13746 -3.12921 0.00914</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="207">0.00001 0.00004 0.00003 0.00006 0.00002 -0.00002 -0.00005 -0.00002 -0.00002 0.00001 -0.00004 -0.00003 0.00004 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00004 -0.00004 -0.00003 0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -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 0.00001 0.00001 0.00001 0.00001 0.00000 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="207">0.00002 0.00010 0.00072 0.00046 0.00006 -0.00010 -0.00018 -0.00007 -0.00016 -0.00007 -0.00009 -0.00010 0.00007 0.00003 0.00007 0.00005 0.00005 0.00006 0.00004 0.00006 0.00005 0.00002 -0.00001 0.00000 -0.00004 -0.00003 0.00006 -0.00005 -0.00004 0.00003 0.00000 0.00007 0.00001 0.00002 0.00005 0.00006 0.00001 0.00005 0.00004 0.00002 0.00005 0.00015 -0.00001 -0.00017 0.00027 -0.00035 -0.00002 0.00024 -0.00003 0.00005 -0.00012 -0.00041 0.00027 0.00006 0.00001 0.00012 -0.00014 0.00005 0.00000 -0.00002 0.00003 0.00010 0.00017 0.00007 -0.00013 -0.00015 -0.00007 0.00016 0.00011 0.00007 -0.00019 -0.00009 -0.00007 -0.00004 -0.00006 0.00012 -0.00001 0.00002 -0.00001 -0.00015 -0.00004 0.00008 0.00000 0.00014 -0.00002 0.00000 -0.00003 0.00002 0.00015 -0.00015 0.00003 0.00000 0.00004 -0.00004 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00005 -0.00004 0.00012 -0.00014 -0.00002 0.00003 -0.00016 0.00008 0.00014 -0.00003 0.00001 -0.00005 0.00133 0.00105 0.00126 0.00128 0.00100 0.00120 0.00123 0.00094 0.00115 -0.00052 -0.00017 -0.00030 0.00005 -0.00053 -0.00018 0.00027 0.00048 0.00113 0.00134 0.00075 0.00062 0.00061 -0.00010 -0.00023 -0.00023 -0.00123 -0.00107 -0.00104 -0.00038 -0.00021 -0.00019 -0.00099 -0.00099 -0.00091 -0.00095 -0.00095 -0.00087 -0.00057 -0.00057 -0.00049 -0.00042 -0.00035 -0.00039 -0.00056 -0.00049 -0.00053 -0.00097 -0.00090 -0.00093 0.00058 0.00049 0.00020 0.00012 -0.00032 -0.00028 0.00005 0.00009 -0.00078 -0.00099 -0.00070 -0.00090 -0.00014 0.00000 -0.00022 -0.00008 -0.00020 -0.00009 -0.00025 -0.00013 0.00020 0.00004 0.00012 0.00036 0.00020 0.00029 0.00030 0.00014 0.00023 -0.00056 -0.00064 -0.00056 -0.00062 -0.00071 -0.00062 -0.00065 -0.00074 -0.00065 -0.00001 0.00006 -0.00015 -0.00008 0.00019 0.00011 0.00007 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="207">3.10551 3.10865 3.78562 3.61432 2.42035 2.59895 2.80911 2.80236 2.88544 2.88115 2.08717 2.66691 2.65015 2.87037 2.68183 2.09097 2.08700 2.08580 2.09116 2.08735 2.08632 2.67281 2.07125 2.91784 2.08931 2.08407 2.91457 2.09103 2.08186 2.67065 2.07013 2.67169 2.06892 2.06988 2.08254 2.08715 2.08875 2.08680 2.08799 2.08861 2.09622 1.88096 1.83936 1.88965 1.86985 1.87762 2.05307 2.15626 2.04648 1.83164 1.86067 1.73826 2.02928 1.97726 1.98915 2.10281 2.01871 2.15838 2.13593 2.03979 2.10054 1.89580 1.94649 1.94037 1.89116 1.88874 1.89978 1.89462 1.93700 1.95767 1.88997 1.87969 1.90283 2.14556 2.06963 2.06649 2.06676 2.07851 2.13760 1.96137 1.88241 1.87423 1.93618 1.91537 1.89190 1.97900 1.87800 1.89719 1.92277 1.92830 1.85366 2.10871 2.07703 2.09729 2.08852 2.09315 2.10150 2.10389 2.08612 2.09318 1.92332 1.95163 1.91746 1.88021 1.90205 1.88798 1.93923 1.94902 1.91814 1.88681 1.88736 1.88120 1.39189 -0.77046 -2.84235 -0.90036 -3.06270 1.14859 -2.91569 1.20515 -0.86675 -2.92559 0.13215 -0.67422 2.38352 1.35416 -1.87128 0.04817 3.12991 2.93324 -0.26821 1.49475 -2.64888 -0.61322 -1.40667 0.73288 2.76855 1.98776 -2.16453 -0.16411 -1.40946 0.72144 2.72186 3.01001 -1.19015 0.93365 -1.22252 0.86052 2.98432 1.13167 -3.06848 -0.94468 3.08786 1.01275 -1.12044 1.05327 -1.02184 3.12816 -1.29566 2.91242 0.77923 -0.19113 3.07636 3.04129 0.02560 -3.08179 0.03343 -0.02703 3.08818 -1.16890 2.02990 1.84252 -1.24186 -0.00717 3.11526 -3.02556 0.09687 0.00959 -3.13687 -3.10468 0.03205 -1.00799 1.08270 -3.10395 -3.11690 -1.02621 1.07033 1.07613 -3.11636 -1.01983 -1.11779 0.99037 3.07715 3.05961 -1.11541 0.97138 1.01689 3.12505 -1.07135 -0.00875 3.13615 -3.13096 0.01393 0.00756 -3.13735 -3.12915 0.00913</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">0.000056 0.000014 0.005399 0.001203</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.531056e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 1 1 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 3 6 7 11 11 13 14 9 10 20 8 12 11 15 21 22 23 24 25 26 16 27 18 28 29 19 30 31 17 32 17 33 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.6434 1.645 2.0029 1.9124 1.2808 1.3754 1.4866 1.483 1.527 1.5247 1.1045 1.4113 1.4024 1.5189 1.4191 1.1065 1.1044 1.1037 1.1066 1.1045 1.104 1.4144 1.0961 1.5441 1.1056 1.1029 1.5423 1.1066 1.1017 1.4132 1.0955 1.4138 1.0948 1.0953 1.102 1.1044 1.1053 1.1043 1.1049 1.1052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">2 2 2 3 3 6 11 11 13 1 1 1 9 9 10 1 1 8 7 7 11 6 6 6 21 21 22 6 6 6 24 24 25 4 4 5 7 7 16 5 5 5 18 18 28 5 5 5 19 19 30 8 8 17 12 12 17 15 15 16 13 13 13 35 35 36 14 14 14 38 38 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 1 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">3 6 7 6 7 7 13 14 14 9 10 20 10 20 20 8 12 12 11 15 15 21 22 23 22 23 23 24 25 26 25 26 26 5 8 8 16 27 27 18 28 29 28 29 29 19 30 31 30 31 31 17 32 32 17 33 33 16 34 34 35 36 37 36 37 37 38 39 40 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">120.1018 107.7625 105.388 108.2782 107.119 107.5998 117.633 123.531 117.2567 104.9423 106.6156 99.6183 116.2538 113.2852 113.9696 120.4756 115.6715 123.6632 122.3799 116.8728 120.3501 108.6158 111.5163 111.1707 108.3628 108.2254 108.8536 108.5447 110.9757 112.162 108.298 107.7039 109.0282 122.9341 118.5845 118.3945 118.4172 119.0887 122.4759 112.3871 107.8564 107.3806 110.9353 109.7349 108.399 113.3885 107.6031 108.7001 110.1583 110.4925 106.2056 120.82 119.0028 120.1679 119.6653 119.9267 120.4074 120.5434 119.5253 119.9311 110.1953 111.8226 109.8556 107.7357 108.9805 108.1719 111.1189 111.6657 109.893 108.1077 108.1376 107.7877</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="94">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">2 2 2 3 3 3 7 7 7 2 2 3 3 6 6 13 13 14 14 11 11 11 14 14 14 11 11 11 13 13 13 1 1 1 10 10 10 20 20 20 1 1 1 9 9 9 20 20 20 1 1 12 12 1 1 8 8 7 7 15 15 7 7 11 11 7 7 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 8 8 32 32 12 12 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">9 10 20 9 10 20 9 10 20 8 12 8 12 8 12 4 8 4 8 18 28 29 18 28 29 19 30 31 19 30 31 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 15 11 15 16 27 16 27 4 5 4 5 17 32 17 32 17 33 17 33 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 16 34 16 34 15 34 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">79.6732 -44.204 -162.9267 -51.6598 -175.5371 65.7403 -167.1271 68.9957 -49.727 -167.594 7.5813 -38.6126 136.5627 77.6183 -107.2064 2.7447 179.3029 167.9979 -15.4439 85.6 -151.8052 -35.1701 -80.5906 42.0042 158.6393 113.961 -123.957 -9.3427 -80.7345 41.3476 155.9618 172.5175 -68.1339 53.5466 -69.9904 49.3583 171.0387 64.8725 -175.7788 -54.0983 176.9455 58.0465 -64.1743 60.3803 -58.5187 179.2605 -74.1802 166.9208 44.7 -10.9842 176.2341 174.2414 1.4597 -176.5552 1.931 -1.5515 176.9347 -66.9284 116.3611 105.6088 -71.1017 -0.4029 178.4914 -173.3396 5.5547 0.5612 -179.7243 -177.8708 1.8438 -57.7653 62.0318 -177.8505 -178.6058 -58.8087 61.309 61.6406 -178.5624 -58.4447 -64.0131 56.7807 176.3399 175.3386 -63.8676 55.6916 58.3008 179.0945 -61.3463 -0.5005 179.6843 -179.3819 0.8029 0.4224 -179.7631 -179.2907</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.454314"
                                 y3="-0.761993"
                                 z3="-0.871507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.635144"
                                 y3="-0.587673"
                                 z3="-1.707698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.251727"
                                 y3="-1.312813"
                                 z3="-1.489098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.793549"
                                 y3="-0.713459"
                                 z3="1.916667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.216787"
                                 y3="-0.296328"
                                 z3="0.18052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.867445"
                                 y3="-1.728526"
                                 z3="0.55719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.019654"
                                 y3="0.825342"
                                 z3="-0.262075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.144081"
                                 y3="1.056231"
                                 z3="0.473544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.089132"
                                 y3="-3.168343"
                                 z3="0.110869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.098716"
                                 y3="-1.136754"
                                 z3="1.229591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.056659"
                                 y3="-0.073319"
                                 z3="0.899972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.864833"
                                 y3="1.895615"
                                 z3="-0.569574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.111943"
                                 y3="-1.412064"
                                 z3="0.606881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.42487"
                                 y3="0.25033"
                                 z3="-1.189177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.457508"
                                 y3="2.347181"
                                 z3="0.918138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.557154"
                                 y3="3.188471"
                                 z3="-0.133473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.396117"
                                 y3="3.412214"
                                 z3="0.612502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.703175"
                                 y3="-2.743455"
                                 z3="-0.016821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.206784"
                                 y3="1.560363"
                                 z3="-1.145151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.017221"
                                 y3="-1.718154"
                                 z3="1.302999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.296706"
                                 y3="-3.81792"
                                 z3="0.971887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.943746"
                                 y3="-3.265885"
                                 z3="-0.574114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.203959"
                                 y3="-3.581938"
                                 z3="-0.395567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.425673"
                                 y3="-1.76981"
                                 z3="2.0670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.953239"
                                 y3="-1.060592"
                                 z3="0.540176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.905007"
                                 y3="-0.141309"
                                 z3="1.649576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.772881"
                                 y3="1.721115"
                                 z3="-1.163252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.153912"
                                 y3="-1.143476"
                                 z3="0.328675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.070954"
                                 y3="-1.485191"
                                 z3="1.721185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.966193"
                                 y3="-0.50527"
                                 z3="-1.803921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.439579"
                                 y3="0.382905"
                                 z3="-1.698841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.358497"
                                 y3="2.517625"
                                 z3="1.508507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.220982"
                                 y3="4.017347"
                                 z3="-0.376109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.154364"
                                 y3="4.417852"
                                 z3="0.958718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.691985"
                                 y3="-3.035233"
                                 z3="0.302551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.674253"
                                 y3="-2.698535"
                                 z3="-1.113061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.389361"
                                 y3="-3.54547"
                                 z3="0.272327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.642972"
                                 y3="2.356163"
                                 z3="-0.644271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.157753"
                                 y3="1.450178"
                                 z3="-0.610505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.435398"
                                 y3="1.908975"
                                 z3="-2.159461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 21 N 1 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.2196999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H21NO3S/c1-5-15(6-2)14(16)12-9-7-8-10-13(12)19(17,18)11(3)4/h7-11H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,9,10,13,14,17,16,15,12,6,8,7,11,5,4,2,3,1/E:(1,2)(3,4)(5,6)(17,18)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:40SO1O1O1NCC3C3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s6;s6;s4s5s8;s7;s5;s5;s8;s12;s15s16;s13;s14;s6;s9;s9;s9;s10;s10;s10;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 1.457382 0.000000 1.459807 2.500858 0.000000 3.581781 4.990769 3.612625 0.000000 3.847153 5.214545 3.148718 2.283377 0.000000 1.773708 2.649646 2.640200 3.155856 4.344424 0.000000 1.754984 2.587710 2.582054 3.225295 3.453778 2.812861 0.000000 2.769471 3.896707 3.101773 2.374071 2.492266 3.436292 1.395967 0.000000 2.675552 3.203931 3.062506 4.194903 5.176317 1.523621 4.151191 4.792264 0.000000 2.694275 3.023914 3.940509 3.975045 5.482831 1.522611 3.224498 3.987044 2.529457 0.000000 3.149190 4.549056 2.992637 1.229908 1.383200 3.377513 2.543427 1.513447 4.483063 4.301940 0.000000 2.706025 2.838208 3.706973 4.478354 4.693280 3.795260 1.397987 2.414207 5.114390 3.735602 3.817248 0.000000 4.843442 6.250272 3.964499 2.752915 1.492634 4.989682 4.778197 3.862443 5.511962 6.247868 2.470290 6.090409 0.000000 4.021664 5.155080 3.114087 3.638181 1.489363 5.038813 3.613157 2.935322 5.809790 6.187442 2.518193 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4265263 0.3565731 0.2487024</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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                            delimiter="|"
                            dictRef="cc:occupation"
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.3037 -8.9974 -2.9706</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.0916 11.3221 -16.4138 -1.3037 -8.9974 -2.9706</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">58.4463 56.7570 18.4917 -9.5531 3.8369 24.1098 23.2972 21.5116 21.2915 15.2482</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3123.6897 -2384.7419 -903.9398 -88.2217 -61.3130 -67.1536 28.6881 -55.7317 -1.9506 -891.6478 -691.0454 -585.0253 -36.2579 14.4196 -4.1129</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.632128"
                                 y3="-0.84758"
                                 z3="-0.82583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.986749"
                                 y3="-0.605683"
                                 z3="-1.724216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.307239"
                                 y3="-1.548833"
                                 z3="-1.503223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.698304"
                                 y3="-0.822625"
                                 z3="1.7215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.276717"
                                 y3="-0.202092"
                                 z3="0.118099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.15155"
                                 y3="-1.914202"
                                 z3="0.787878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.104501"
                                 y3="0.889725"
                                 z3="-0.225372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="0.165537"
                                 y3="1.090872"
                                 z3="0.356317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.24159"
                                 y3="-3.356422"
                                 z3="0.294308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.442719"
                                 y3="-1.301145"
                                 z3="1.318618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.067771"
                                 y3="-0.062817"
                                 z3="0.758926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.006801"
                                 y3="1.927486"
                                 z3="-0.500206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.153199"
                                 y3="-1.327614"
                                 z3="0.536416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.615916"
                                 y3="0.487785"
                                 z3="-1.150068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.510044"
                                 y3="2.424099"
                                 z3="0.699448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.64172"
                                 y3="3.247759"
                                 z3="-0.147979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.385864"
                                 y3="3.489299"
                                 z3="0.454694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.812469"
                                 y3="-2.642545"
                                 z3="-0.197729">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.745761"
                                 y3="1.526629"
                                 z3="-0.998681">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
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                                 y3="-1.725226"
                                 z3="1.425667">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.393238"
                                 y3="-4.019569"
                                 z3="1.166952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.089626"
                                 y3="-3.494912"
                                 z3="-0.399441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.311066"
                                 y3="-3.662502"
                                 z3="-0.214278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.789255"
                                 y3="-1.902088"
                                 z3="2.180752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.232905"
                                 y3="-1.31397"
                                 z3="0.546958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.298227"
                                 y3="-0.26411"
                                 z3="1.668641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.953433"
                                 y3="1.692126"
                                 z3="-1.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.201022"
                                 y3="-1.029688"
                                 z3="0.347375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.020254"
                                 y3="-1.46247"
                                 z3="1.622893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.90604"
                                 y3="-0.286772"
                                 z3="-1.885154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.705334"
                                 y3="0.963508"
                                 z3="-1.547883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.477411"
                                 y3="2.616843"
                                 z3="1.175991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.329289"
                                 y3="4.076145"
                                 z3="-0.347128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.100297"
                                 y3="4.50952"
                                 z3="0.73278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.759286"
                                 y3="-2.914811"
                                 z3="-0.021402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.958793"
                                 y3="-2.553399"
                                 z3="-1.288796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.461198"
                                 y3="-3.45769"
                                 z3="0.171609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.440601"
                                 y3="2.35199"
                                 z3="-0.331565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.664478"
                                 y3="1.072811"
                                 z3="-0.585395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.996049"
                                 y3="1.956563"
                                 z3="-1.98562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 21 N 1 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.2196999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H21NO3S/c1-5-15(6-2)14(16)12-9-7-8-10-13(12)19(17,18)11(3)4/h7-11H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,9,10,13,14,17,16,15,12,6,8,7,11,5,4,2,3,1/E:(1,2)(3,4)(5,6)(17,18)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:40SO1O1O1NCC3C3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s6;s6;s4s5s8;s7;s5;s5;s8;s12;s15s16;s13;s14;s6;s9;s9;s9;s10;s10;s10;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 1.643353 0.000000 1.644976 2.849236 0.000000 3.452597 5.049716 3.455044 0.000000 4.072681 5.591161 3.334550 2.333954 0.000000 2.002882 2.953032 2.963802 3.191372 4.794734 0.000000 1.912373 2.832955 2.866199 3.157936 3.569688 3.159905 0.000000 2.895975 4.140510 3.263349 2.410193 2.487083 3.819111 1.411318 0.000000 2.814328 3.492315 3.200032 4.135212 5.513252 1.526996 4.426376 5.057324 0.000000 2.842995 3.154428 4.225562 4.188003 5.946521 1.524678 3.556835 4.434781 2.591541 0.000000 3.227501 4.785377 3.035822 1.280766 1.375357 3.713825 2.568063 1.518920 4.692076 4.710757 0.000000 2.819114 2.979169 3.997418 4.451593 4.823477 4.054465 1.402364 2.480445 5.348464 3.974172 3.872946 0.000000 4.998550 6.582598 4.022896 2.772354 1.486610 5.343003 4.860548 3.848068 5.768745 6.642189 2.449129 6.188365 0.000000 4.464774 5.737174 3.580134 3.693279 1.482981 5.679252 3.854623 2.938922 6.360779 6.782458 2.518764 4.885137 2.535463 0.000000 4.197530 5.223148 4.615614 3.408995 3.218070 5.090457 2.411711 1.419126 6.414830 5.466731 2.549381 2.832013 4.592188 3.406569 0.000000 4.151070 4.375231 5.159924 5.053581 5.227467 5.270826 2.419693 2.858786 6.646102 5.107547 4.373069 1.414379 6.662858 5.171953 2.454920 0.000000 4.690569 5.318000 5.405774 4.623084 4.563880 5.694426 2.781495 2.462961 7.094599 5.747963 3.850083 2.445103 5.977817 4.538175 1.413226 1.413764 0.000000 4.834341 6.333237 3.554307 3.386036 2.518450 5.113060 5.274500 4.609947 5.127887 6.574651 3.257937 6.648461 1.544056 3.277888 5.637106 7.384982 6.946546 0.000000 5.881193 7.099285 5.112713 4.712257 2.528589 7.057577 4.952646 3.852779 7.833541 8.064765 3.575912 5.788016 3.294594 1.542292 3.762840 5.719347 4.799448 4.346788 0.000000 2.443520 3.758070 3.088043 2.185313 4.075214 1.104532 3.096969 3.336776 2.210242 2.216514 2.944882 4.194577 4.528982 5.160477 4.572974 5.229271 5.377303 4.487951 6.450407 0.000000 3.822563 4.512841 4.193538 4.481697 6.122231 2.152830 5.263134 5.772440 1.106467 2.917917 5.272662 6.188394 6.197351 7.125759 7.082969 7.423468 7.805124 5.554992 8.552052 2.567700 0.000000 3.051962 3.180135 3.570327 5.097835 6.317290 2.188231 4.816229 5.674211 1.104370 2.808739 5.514077 5.530377 6.674270 6.998466 7.014261 6.900962 7.537843 5.966736 8.502792 3.126439 1.792711 0.000000 2.898424 3.798943 2.671450 3.981169 4.995709 2.183410 4.556925 5.010040 1.103729 3.531249 4.423091 5.640370 5.093615 5.789799 6.418570 6.918485 7.242361 4.247838 7.287926 2.538535 1.790639 1.796009 0.000000 3.847691 4.192072 5.081427 4.638356 6.628767 2.149959 4.559776 5.284577 2.840604 1.106569 5.384721 5.003031 7.157621 7.604740 6.276474 6.046141 6.605256 7.056076 8.867997 2.636124 2.731369 3.111907 3.869967 0.000000 2.977601 2.685668 4.435004 5.092916 6.617807 2.179532 3.903803 5.016563 2.863700 1.104543 5.450457 4.069291 7.386124 7.282346 6.040858 5.292122 6.154643 7.208118 8.609130 3.117903 3.330020 2.638042 3.825209 1.792203 0.000000 3.055930 3.424203 4.545023 4.035714 5.786884 2.193949 3.119463 3.944088 3.545090 1.104008 4.464307 3.342869 6.635802 6.594509 4.761168 4.286881 4.903428 6.817689 7.742036 2.511664 3.895403 3.841686 4.363858 1.785032 1.798332 0.000000 2.868154 2.409449 4.214182 5.202501 5.673870 4.104306 2.159289 3.453871 5.260221 3.817763 4.726936 1.096064 6.983589 5.700051 3.926801 2.206042 3.455219 7.258011 6.701238 4.516312 6.134590 5.223470 5.655692 4.871808 3.614818 3.326812 0.000000 5.952748 7.492350 4.900881 3.768305 2.107233 6.428964 5.671046 4.558727 6.850091 7.709979 3.304765 6.928227 1.105635 2.656619 5.067141 7.258068 6.439898 2.196936 2.924702 5.619275 7.286656 7.732310 6.134353 8.244203 8.441076 7.653142 7.772391 0.000000 5.293297 6.929741 4.566428 2.410514 2.099001 5.258219 5.095342 4.034003 5.747973 6.472143 2.552970 6.424222 1.102856 3.414132 4.717979 6.859756 6.122610 2.179544 4.041500 4.302604 6.004377 6.749170 5.193812 6.846451 7.334031 6.431280 7.246811 1.791217 0.000000 4.693788 5.903606 3.473303 4.262533 2.101486 5.947508 4.497051 3.799007 6.377374 7.183304 3.228088 5.563904 2.647347 1.106554 4.446323 6.016046 5.529036 2.899281 2.186181 5.519803 7.164599 6.960425 5.654323 7.997989 7.611494 7.150028 6.247628 2.685720 3.701582 0.000000 3.865236 4.950666 3.219363 3.859176 2.112012 5.349070 3.106389 2.452178 6.134628 6.312522 2.604073 3.975780 3.419043 1.101693 2.934713 4.287226 3.842271 4.006530 2.186795 4.992258 6.999977 6.647410 5.681298 7.232211 6.696114 6.073606 4.747116 3.713932 4.203356 1.765969 0.000000 5.067421 6.222909 5.264600 3.568547 3.115192 5.818106 3.407789 2.172894 7.091419 6.291157 2.742686 3.927414 4.333136 3.352556 1.095465 3.446727 2.180193 5.597379 3.326136 5.144221 7.682706 7.790595 7.009895 7.011994 6.960940 5.599046 5.022216 4.626213 4.384163 4.454500 3.194520 0.000000 4.995824 4.924239 6.088154 6.119108 6.303573 6.099515 3.415874 3.953587 7.460709 5.738439 5.467575 2.178110 7.748479 6.162474 3.447664 1.094822 2.182706 8.461725 6.620483 6.158023 8.236328 7.609319 7.806477 6.652890 5.785886 4.882620 2.549395 8.318463 7.948261 6.986361 5.235313 4.352059 0.000000 5.785698 6.366611 6.461128 5.481523 5.312938 6.743507 3.876776 3.449572 8.163972 6.728954 4.719251 3.438300 6.685501 5.205505 2.173157 2.178018 1.095322 7.778309 5.166020 6.381211 8.842593 8.619103 8.315337 7.537490 7.143249 5.821524 4.368159 7.023725 6.796676 6.236671 4.586495 2.503562 2.514443 0.000000 4.052436 5.545854 2.886557 2.922437 2.765148 4.117134 4.766275 4.327609 4.037536 5.608960 3.036606 6.153089 2.184800 3.685832 5.530297 7.039896 6.770596 1.102004 4.962614 3.561518 4.458266 4.898100 3.165961 6.054867 6.228329 5.954905 6.662683 3.106728 2.530423 3.419826 4.168262 5.666781 8.105308 7.690744 0.000000 4.919422 6.271575 3.423754 4.143341 2.823691 5.553085 5.431053 4.877436 5.495001 7.024678 3.737931 6.734785 2.207203 3.063595 5.892790 7.491303 7.123250 1.104439 4.165347 5.092649 6.068327 6.185529 4.540528 7.615650 7.525071 7.289552 7.284385 2.557711 3.109958 2.344360 3.742582 5.916171 8.532374 7.957992 1.782055 0.000000 5.809434 7.300967 4.544217 4.120596 3.464791 5.853638 6.316900 5.620046 5.705006 7.323277 4.195068 7.703926 2.182928 4.245952 6.601770 8.432375 7.946112 1.105315 5.127766 5.191948 5.964968 6.575772 4.792219 7.682814 7.995977 7.624295 8.309085 2.544293 2.506304 3.820105 5.058330 6.468706 9.516170 8.745033 1.796795 1.789675 0.000000 6.017817 7.210973 5.534935 4.670487 2.842561 7.122198 4.775714 3.576261 8.078674 7.965462 3.556794 5.466519 3.791500 2.196659 3.107467 5.163922 4.068601 5.035657 1.104259 6.472968 8.767896 8.765542 7.665912 8.756697 8.549489 7.500440 6.462659 3.531989 4.306588 3.108449 2.533468 2.489375 6.022008 4.280856 5.537347 5.021083 5.831466 0.000000 6.587333 7.915524 5.695032 4.964371 2.796727 7.567454 5.783102 4.596479 8.251409 8.659537 4.004142 6.726343 3.050322 2.204024 4.553694 6.685048 5.694485 4.169424 1.104897 6.862135 8.877748 9.001378 7.633351 9.379084 9.281292 8.382882 7.654284 2.346349 3.742680 2.574868 3.113658 3.955239 7.615088 6.020934 4.965819 4.068603 4.748303 1.788464 0.000000 6.394115 7.442641 5.571247 5.686981 3.470091 7.776123 5.500203 4.572408 8.504941 8.767322 4.492799 6.183972 4.225741 2.181794 4.424976 6.068653 5.244576 5.074369 1.105232 7.274716 9.299240 9.079721 7.929504 9.636328 9.210105 8.455263 7.023999 3.795073 5.065899 2.496150 2.534788 4.095765 6.869293 5.539616 5.708901 4.679875 5.852679 1.789073 1.785622 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4208470 0.3125216 0.2203065</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= 235 235 235 235 235 MxSgAt= 40 MxSgA2= 40.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12880 NPrTT= 64007 LenC2= 11741 LenP2D= 36803.</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= 240 RedAO= T EigKep= 6.44D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 233 233 233 233 233 MxSgAt= 40 MxSgA2= 40.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.51428825912</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.40365574980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.110632509326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.95711653110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.553460781302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.55316852808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.403948003018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.14500971155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.591841183470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.20072013124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055710419684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.21117647548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010456344243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.21286074510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001684269620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.21298723943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000126494336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.21299687424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009634807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.21300023230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003358060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.21302473398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024501682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.21302641105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001677065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.21302600680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000404252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.21302651643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000509638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.21302654169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.21302654227</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">-1223.21302654248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.21302654251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.21302654253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-1223.21302654</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">1.219953569339e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.430873888424e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.207005710448e+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">IVT=      194310 IEndB=      194310 NGot=   402653184 MDV=   402533355</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402533355 LenY=   402475314</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">6.94046961e-01 9.66542569e-01 7.15894088e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007640534 0.029384999 0.107527019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.147600964 0.019071267 -0.099831538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.147254149 -0.072273550 -0.075086385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017500529 -0.033955226 0.058375827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000126355 -0.002865580 -0.008630986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008356123 -0.036182771 0.062843659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002368959 0.052303979 0.019571182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017127143 -0.013243280 0.000600697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000334004 -0.011492533 -0.007587655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009767958 0.004521134 0.004611539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025052790 0.022902470 -0.045773373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016081332 -0.000829248 -0.008684137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002302897 0.007981686 0.010388719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006597541 -0.000165331 -0.003046579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002719694 0.004283072 0.002171637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004593309 0.005808854 -0.002975858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002816894 0.009915462 0.004948375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006862668 -0.005234009 -0.002890602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003922335 0.004403186 -0.003166175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007166987 0.006924437 -0.016844822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000113531 0.001008420 0.005293927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002849060 0.001441485 -0.003035335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002681098 0.000248330 -0.001776020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002166344 -0.003635240 0.002020758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001098813 0.000182489 -0.003760786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001185015 0.004655483 0.001131836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002107756 -0.002145863 0.001118176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003362833 0.000439450 -0.000273506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000819195 0.001720741 -0.008507669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002424965 0.002268833 0.005846612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007352698 -0.001747951 0.005520649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002470606 -0.000828735 0.001307423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002407915 0.002531977 -0.001101299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000675563 0.002985330 0.001138484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002056279 0.000613527 0.002310320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001490640 0.001238503 -0.004631572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005689431 -0.004124996 0.002456840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003645785 0.002295391 0.001855308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005297937 -0.002141376 0.002652934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001190954 0.001735187 -0.006087626</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.147600964</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.028353226</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">-1223.29554438852</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.29555435701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009968489</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.29555238300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001974011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.29555461059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002227588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.29555463441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.29555464566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.29555464800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.29555464819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.29555464816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.29555464822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</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">-1223.29555465</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">1.218097545933e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.292346199609e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.139393064350e+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">IVT=      194310 IEndB=      194310 NGot=   402653184 MDV=   402533355</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402533355 LenY=   402475314</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">Fock matrices will be formed incrementally for  20 cycles.</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="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                     <array dataType="xsd:string" dictRef="x:label" size="240">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="240">-88.264817 -18.744330 -18.744209 -18.738958 -14.038202 -10.008000 -9.957675 -9.949933 -9.949130 -9.940379 -9.934363 -9.933262 -9.933018 -9.932467 -9.932401 -9.900308 -9.899196 -9.896380 -9.881458 -7.857461 -5.877518 -5.875770 -5.873769 -0.951274 -0.942141 -0.859653 -0.853467 -0.808872 -0.741022 -0.718823 -0.711028 -0.700687 -0.676086 -0.634705 -0.630452 -0.598198 -0.586266 -0.570103 -0.559488 -0.526331 -0.501909 -0.480732 -0.460452 -0.446241 -0.436225 -0.432188 -0.418120 -0.413549 -0.406788 -0.398182 -0.394393 -0.382614 -0.382125 -0.369596 -0.363935 -0.359551 -0.353461 -0.349814 -0.343522 -0.339615 -0.338298 -0.335954 -0.324181 -0.322298 -0.320600 -0.312105 -0.308192 -0.300001 -0.258150 -0.254232 -0.232403 -0.222674 -0.218272 -0.215045 -0.213800 -0.204305 -0.079231 -0.067127 -0.061690 -0.028296 -0.007494 0.003461 0.018436 0.071725 0.078819 0.088887 0.095523 0.097455 0.098894 0.103781 0.108080 0.112948 0.115265 0.120735 0.125017 0.131996 0.140459 0.143582 0.150821 0.153872 0.164734 0.168203 0.170572 0.175794 0.177812 0.180845 0.188975 0.192314 0.199260 0.202782 0.204856 0.205251 0.217218 0.227772 0.235443 0.243786 0.255213 0.260439 0.262071 0.264044 0.269708 0.278359 0.279272 0.290489 0.295594 0.304071 0.307807 0.314096 0.322677 0.324261 0.334106 0.335743 0.344875 0.352369 0.356064 0.358034 0.368164 0.382183 0.385633 0.394030 0.398492 0.408886 0.415082 0.422938 0.430371 0.438296 0.445654 0.455911 0.459673 0.480557 0.496631 0.506710 0.514999 0.530197 0.536349 0.541506 0.573586 0.591261 0.592577 0.600894 0.618009 0.628226 0.648925 0.674657 0.691923 0.702977 0.722067 0.741437 0.765610 0.774355 0.794193 0.802710 0.829615 0.835785 0.842373 0.860870 0.883636 0.889976 0.900613 0.914770 0.918245 0.926406 0.953930 0.958063 0.970356 0.988037 0.992516 0.995667 1.003137 1.026722 1.050835 1.060416 1.068154 1.090540 1.096577 1.109701 1.116038 1.124671 1.133120 1.144881 1.151096 1.164556 1.171481 1.199659 1.204952 1.209101 1.236836 1.272240 1.283216 1.303203 1.354047 1.410843 1.436092 1.468486 1.509961 1.566304 1.741860 5.124881 5.193523 5.228412 7.449103 22.283130 22.490790 22.500386 22.513826 22.539311 22.557969 22.581413 22.620626 22.624922 22.638133 22.646210 22.655754 22.678606 22.772807 31.506753 41.438838 41.468968 41.575348 191.697698</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.218097545933D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7253S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-11T12:48:42.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">S O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">1.055943 -0.590724 -0.597209 -0.262001 -0.101658 -0.323181 -0.322671 0.382729 -0.677128 -0.685005 0.080967 -0.257348 -0.361731 -0.335906 -0.362099 -0.230389 -0.232809 -0.660586 -0.680818 0.330891 0.228773 0.242542 0.256405 0.233702 0.250551 0.245185 0.300907 0.208900 0.247057 0.219177 0.265454 0.275190 0.245595 0.242940 0.246627 0.224939 0.214549 0.243551 0.217602 0.221088</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="240">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="240">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="240">0.74106 1.22733 0.97839 1.00479 1.12822 0.65167 1.79587 1.79710 1.79795 0.20836 0.20992 0.20951 0.69479 0.69296 0.70605 0.29610 0.52810 0.47633 1.13285 0.85894 0.97597 1.01689 0.92759 1.22151 1.11386 0.35738 0.50792 0.45362 1.13284 0.85897 0.97287 1.02833 0.93408 1.16484 1.16378 0.35074 0.47799 0.47885 1.13251 0.85920 0.96730 0.88263 1.22254 1.11317 1.04122 0.43045 0.34532 0.30737 1.15924 0.83102 0.82673 0.69031 1.00420 1.04771 1.01380 0.11412 0.25044 0.15995 1.17454 0.81392 0.73406 0.68988 0.93610 0.83491 0.76658 0.12381 0.06529 0.12397 1.17445 0.81368 0.74066 0.66198 0.90426 0.81915 0.83825 0.09193 0.04288 0.17890 1.17435 0.81379 0.75616 0.42795 0.88676 0.91463 0.79927 -0.11602 -0.11056 0.11765 1.17421 0.81434 0.72380 0.69693 0.94911 0.84646 0.92784 0.22826 0.10565 0.19387 1.17421 0.81437 0.72409 0.69211 0.87514 0.92372 0.92453 0.13120 0.20425 0.20264 1.17449 0.81394 0.78421 0.27773 0.84357 0.84070 0.81377 0.09890 0.11697 0.10074 1.17439 0.81399 0.75528 0.55843 0.92466 0.90297 0.78578 0.19979 -0.06778 0.21337 1.17432 0.81426 0.73556 0.62592 0.87249 0.81206 0.94756 0.13337 0.05496 0.17253 1.17431 0.81425 0.73492 0.63651 0.93322 0.90161 0.80053 0.14041 0.11776 0.08882 1.17439 0.81400 0.75532 0.54361 0.91602 0.89966 0.79493 0.20975 -0.01164 0.23100 1.17442 0.81413 0.75596 0.54752 0.89779 0.92268 0.78138 0.06738 0.08433 0.18708 1.17443 0.81413 0.75768 0.52760 0.88665 0.93820 0.77587 0.02037 0.13845 0.19687 1.17424 0.81439 0.72639 0.68074 0.93893 0.86314 0.90829 0.22848 0.13254 0.18687 1.17425 0.81437 0.72630 0.68018 0.89101 0.89205 0.92461 0.16183 0.16968 0.22382 0.50042 0.16035 0.50460 0.27235 0.50637 0.25507 0.50430 0.23267 0.50436 0.26867 0.50321 0.24084 0.50921 0.25119 0.50365 0.18967 0.51637 0.28177 0.50996 0.23962 0.51333 0.25494 0.51343 0.23426 0.51387 0.23479 0.51394 0.24273 0.51463 0.24752 0.50735 0.22990 0.51072 0.27819 0.50912 0.28154 0.51158 0.26669 0.51072 0.27367 0.50853 0.26710</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="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">S O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">0.855493 -0.566526 -0.563292 -0.301702 -0.097522 -0.263049 -0.266146 0.336004 -0.660455 -0.666263 0.134990 -0.260875 -0.343039 -0.342351 -0.327038 -0.232671 -0.230252 -0.654014 -0.658097 0.339232 0.223049 0.238564 0.263023 0.226973 0.255953 0.239605 0.306685 0.201858 0.250420 0.231729 0.252316 0.251337 0.243329 0.237851 0.262743 0.211091 0.209333 0.221727 0.215614 0.224374</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.76886852e-01 1.15102604e+00 9.36208456e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.4830 2.9256 2.3796</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5152</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.1269 -107.2107 -135.0278</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.4082 -11.7929 -5.0360</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.6616 10.5778 -17.2393 0.4082 -11.7929 -5.0360</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">82.7196 63.0460 28.0180 -7.7979 6.3506 31.7937 31.1313 20.2961 24.0932 16.5900</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3668.5194 -2514.8658 -837.6330 -173.6582 -52.6612 -149.0376 35.3651 -15.8478 13.1657 -990.1815 -778.0124 -611.1087 -42.5911 20.7321 -33.7104</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">-1223.2955546</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.102E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.052E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.9527003,7.8643289,-12.8170292,0.3035215,-8.7677443,-3.7441335</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H21N1O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9768869 1.151026 0.9362085</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.632128"
                        y3="-0.84758009"
                        z3="-0.82583049">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000007940 0.000008943 -0.000049832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000011650 -0.000001302 0.000007727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000022768 -0.000038815 -0.000012011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000000381 -0.000008876 0.000022388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000010397 -0.000014915 -0.000032618</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002945 -0.000078617 0.000041950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000069936 0.000013996 0.000047639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000041488 -0.000004771 -0.000014218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000022102 0.000070714 0.000023526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000053618 -0.000011948 -0.000005680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000030452 -0.000015441 -0.000011587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000031954 0.000011585 -0.000004292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000025797 0.000021460 0.000002285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000008308 -0.000026602 0.000011531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000010235 -0.000000861 0.000013264</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000029634 0.000002169 -0.000018476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000011032 0.000013809 0.000015868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000021542 0.000020483 0.000019211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000007623 -0.000001090 -0.000027262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000027453 0.000019546 -0.000031983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002153 -0.000020217 0.000005166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000009849 -0.000020437 -0.000006424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000011658 -0.000016119 -0.000008091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000014938 -0.000001487 0.000012286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000021660 -0.000001495 0.000002919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005168 0.000013520 0.000015210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000312 0.000000896 0.000006189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000012953 0.000003638 -0.000000395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000012349 0.000011296 -0.000013787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000016097 0.000006410 0.000008228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000014218 0.000005848 0.000007699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000002014 0.000003182 -0.000003379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000005598 0.000002906 0.000001712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000002874 0.000008532 0.000003691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000012918 -0.000008670 -0.000005696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000006680 0.000010222 -0.000022778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000001140 -0.000007148 -0.000004644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000017720 0.000012219 0.000011260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000013853 0.000008833 0.000001613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000010759 0.000008604 -0.000008210</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.98674863"
                        y3="-0.60568274"
                        z3="-1.72421632"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.30723878"
                        y3="-1.54883287"
                        z3="-1.50322254"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.69830405"
                        y3="-0.8226247"
                        z3="1.72149969"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.27671721"
                        y3="-0.20209159"
                        z3="0.11809912"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.1515498"
                        y3="-1.91420238"
                        z3="0.78787825"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.10450143"
                        y3="0.88972538"
                        z3="-0.22537168"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.16553711"
                        y3="1.09087167"
                        z3="0.35631737"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.24158952"
                        y3="-3.35642176"
                        z3="0.2943079"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.44271923"
                        y3="-1.3011448"
                        z3="1.3186179"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.06777128"
                        y3="-0.0628167"
                        z3="0.758926"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.00680062"
                        y3="1.92748639"
                        z3="-0.50020588"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.15319891"
                        y3="-1.32761379"
                        z3="0.53641603"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.61591556"
                        y3="0.4877851"
                        z3="-1.15006806"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.51004368"
                        y3="2.42409857"
                        z3="0.69944773"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.64171968"
                        y3="3.24775919"
                        z3="-0.14797879"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.38586422"
                        y3="3.48929946"
                        z3="0.4546938"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.81246884"
                        y3="-2.642545"
                        z3="-0.19772851"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.74576123"
                        y3="1.52662854"
                        z3="-0.99868095"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.26978809"
                        y3="-1.72522578"
                        z3="1.42566665"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.39323827"
                        y3="-4.01956882"
                        z3="1.16695242"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.08962614"
                        y3="-3.49491161"
                        z3="-0.39944145"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.31106645"
                        y3="-3.66250217"
                        z3="-0.21427783"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.78925546"
                        y3="-1.90208814"
                        z3="2.18075231"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.23290499"
                        y3="-1.31396982"
                        z3="0.54695847"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.29822665"
                        y3="-0.26411038"
                        z3="1.66864052"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.95343277"
                        y3="1.69212577"
                        z3="-1.00005512"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.20102179"
                        y3="-1.02968778"
                        z3="0.34737519"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.02025441"
                        y3="-1.46246987"
                        z3="1.6228928"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.90604007"
                        y3="-0.28677172"
                        z3="-1.88515449"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.70533409"
                        y3="0.96350766"
                        z3="-1.54788298"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.47741094"
                        y3="2.61684338"
                        z3="1.17599091"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.32928923"
                        y3="4.07614466"
                        z3="-0.34712841"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.10029712"
                        y3="4.50952015"
                        z3="0.73278023"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.7592863"
                        y3="-2.91481112"
                        z3="-0.02140246"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.95879272"
                        y3="-2.5533991"
                        z3="-1.28879624"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.46119777"
                        y3="-3.45769025"
                        z3="0.17160869"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.44060077"
                        y3="2.35198986"
                        z3="-0.33156515"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.6644783"
                        y3="1.07281076"
                        z3="-0.5853953"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.99604905"
                        y3="1.95656343"
                        z3="-1.98562033"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.2196999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H21NO3S/c1-5-15(6-2)14(16)12-9-7-8-10-13(12)19(17,18)11(3)4/h7-11H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,9,10,13,14,17,16,15,12,6,8,7,11,5,4,2,3,1/E:(1,2)(3,4)(5,6)(17,18)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:40SO1O1O1NCC3C3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s6;s6;s4s5s8;s7;s5;s5;s8;s12;s15s16;s13;s14;s6;s9;s9;s9;s10;s10;s10;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000210038</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H21NO3S)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-1.63213"
                        y3="-0.84758"
                        z3="-0.82583"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.98675"
                        y3="-0.60568"
                        z3="-1.72422"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.30724"
                        y3="-1.54883"
                        z3="-1.50322"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.6983"
                        y3="-0.82263"
                        z3="1.7215"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.27672"
                        y3="-0.20209"
                        z3="0.1181"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.15155"
                        y3="-1.9142"
                        z3="0.78788"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.1045"
                        y3="0.88973"
                        z3="-0.22537"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.16554"
                        y3="1.09087"
                        z3="0.35632"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.24159"
                        y3="-3.35642"
                        z3="0.29431"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.44272"
                        y3="-1.30114"
                        z3="1.31862"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.06777"
                        y3="-0.06282"
                        z3="0.75893"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.0068"
                        y3="1.92749"
                        z3="-0.50021"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.1532"
                        y3="-1.32761"
                        z3="0.53642"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.61592"
                        y3="0.48779"
                        z3="-1.15007"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.51004"
                        y3="2.4241"
                        z3="0.69945"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.64172"
                        y3="3.24776"
                        z3="-0.14798"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.38586"
                        y3="3.4893"
                        z3="0.45469"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.81247"
                        y3="-2.64255"
                        z3="-0.19773"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.74576"
                        y3="1.52663"
                        z3="-0.99868"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.26979"
                        y3="-1.72523"
                        z3="1.42567"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.39324"
                        y3="-4.01957"
                        z3="1.16695"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.08963"
                        y3="-3.49491"
                        z3="-0.39944"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.31107"
                        y3="-3.6625"
                        z3="-0.21428"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.78926"
                        y3="-1.90209"
                        z3="2.18075"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.2329"
                        y3="-1.31397"
                        z3="0.54696"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.29823"
                        y3="-0.26411"
                        z3="1.66864"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.95343"
                        y3="1.69213"
                        z3="-1.00005"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.20102"
                        y3="-1.02969"
                        z3="0.34738"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.02025"
                        y3="-1.46247"
                        z3="1.62289"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.90604"
                        y3="-0.28677"
                        z3="-1.88515"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.70533"
                        y3="0.96351"
                        z3="-1.54788"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.47741"
                        y3="2.61684"
                        z3="1.17599"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.32929"
                        y3="4.07615"
                        z3="-0.34713"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.1003"
                        y3="4.50952"
                        z3="0.73278"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.75929"
                        y3="-2.91481"
                        z3="-0.0214"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.95879"
                        y3="-2.5534"
                        z3="-1.2888"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.4612"
                        y3="-3.45769"
                        z3="0.17161"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.4406"
                        y3="2.35199"
                        z3="-0.33157"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.66448"
                        y3="1.07281"
                        z3="-0.5854"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.99605"
                        y3="1.95656"
                        z3="-1.98562"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
               </bondArray>
               <formula concise="C 14 H 21 N 1 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.2196999999998</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/C14H21NO3S/c1-5-15(6-2)14(16)12-9-7-8-10-13(12)19(17,18)11(3)4/h7-11H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,9,10,13,14,17,16,15,12,6,8,7,11,5,4,2,3,1/E:(1,2)(3,4)(5,6)(17,18)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:40SO1O1O1NCC3C3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s6;s6;s4s5s8;s7;s5;s5;s8;s12;s15s16;s13;s14;s6;s9;s9;s9;s10;s10;s10;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20551.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=000210038-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000210038</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000259 0.000073 0.053134 0.013509</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">-8.970869e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1711.5600041826</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">552</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">240</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-1.632128"
                                 y3="-0.84758"
                                 z3="-0.82583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.986749"
                                 y3="-0.605683"
                                 z3="-1.724216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.307239"
                                 y3="-1.548833"
                                 z3="-1.503223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.698304"
                                 y3="-0.822625"
                                 z3="1.7215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.276717"
                                 y3="-0.202092"
                                 z3="0.118099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.15155"
                                 y3="-1.914202"
                                 z3="0.787878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.104501"
                                 y3="0.889725"
                                 z3="-0.225372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.165537"
                                 y3="1.090872"
                                 z3="0.356317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.24159"
                                 y3="-3.356422"
                                 z3="0.294308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.442719"
                                 y3="-1.301145"
                                 z3="1.318618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.067771"
                                 y3="-0.062817"
                                 z3="0.758926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.006801"
                                 y3="1.927486"
                                 z3="-0.500206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.153199"
                                 y3="-1.327614"
                                 z3="0.536416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.615916"
                                 y3="0.487785"
                                 z3="-1.150068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.510044"
                                 y3="2.424099"
                                 z3="0.699448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.64172"
                                 y3="3.247759"
                                 z3="-0.147979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.385864"
                                 y3="3.489299"
                                 z3="0.454694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.812469"
                                 y3="-2.642545"
                                 z3="-0.197729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.745761"
                                 y3="1.526629"
                                 z3="-0.998681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.269788"
                                 y3="-1.725226"
                                 z3="1.425667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.393238"
                                 y3="-4.019569"
                                 z3="1.166952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.089626"
                                 y3="-3.494912"
                                 z3="-0.399441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.311066"
                                 y3="-3.662502"
                                 z3="-0.214278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.789255"
                                 y3="-1.902088"
                                 z3="2.180752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.232905"
                                 y3="-1.31397"
                                 z3="0.546958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.298227"
                                 y3="-0.26411"
                                 z3="1.668641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.953433"
                                 y3="1.692126"
                                 z3="-1.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.201022"
                                 y3="-1.029688"
                                 z3="0.347375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.020254"
                                 y3="-1.46247"
                                 z3="1.622893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.90604"
                                 y3="-0.286772"
                                 z3="-1.885154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.705334"
                                 y3="0.963508"
                                 z3="-1.547883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.477411"
                                 y3="2.616843"
                                 z3="1.175991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.329289"
                                 y3="4.076145"
                                 z3="-0.347128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.100297"
                                 y3="4.50952"
                                 z3="0.73278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.759286"
                                 y3="-2.914811"
                                 z3="-0.021402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.958793"
                                 y3="-2.553399"
                                 z3="-1.288796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.461198"
                                 y3="-3.45769"
                                 z3="0.171609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.440601"
                                 y3="2.35199"
                                 z3="-0.331565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.664478"
                                 y3="1.072811"
                                 z3="-0.585395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.996049"
                                 y3="1.956563"
                                 z3="-1.98562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 21 N 1 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.2196999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H21NO3S/c1-5-15(6-2)14(16)12-9-7-8-10-13(12)19(17,18)11(3)4/h7-11H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,9,10,13,14,17,16,15,12,6,8,7,11,5,4,2,3,1/E:(1,2)(3,4)(5,6)(17,18)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:40SO1O1O1NCC3C3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s6;s6;s4s5s8;s7;s5;s5;s8;s12;s15s16;s13;s14;s6;s9;s9;s9;s10;s10;s10;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 1.643353 0.000000 1.644977 2.849236 0.000000 3.452597 5.049717 3.455045 0.000000 4.072680 5.591161 3.334550 2.333954 0.000000 2.002882 2.953032 2.963802 3.191372 4.794734 0.000000 1.912373 2.832955 2.866199 3.157936 3.569688 3.159904 0.000000 2.895974 4.140510 3.263349 2.410194 2.487084 3.819111 1.411318 0.000000 2.814328 3.492315 3.200033 4.135212 5.513252 1.526996 4.426376 5.057324 0.000000 2.842995 3.154428 4.225562 4.188003 5.946521 1.524677 3.556836 4.434781 2.591541 0.000000 3.227500 4.785377 3.035822 1.280766 1.375357 3.713824 2.568062 1.518920 4.692076 4.710757 0.000000 2.819114 2.979168 3.997418 4.451593 4.823477 4.054464 1.402365 2.480445 5.348464 3.974172 3.872946 0.000000 4.998550 6.582598 4.022896 2.772354 1.486610 5.343003 4.860548 3.848069 5.768746 6.642189 2.449129 6.188365 0.000000 4.464774 5.737175 3.580135 3.693279 1.482981 5.679252 3.854623 2.938923 6.360779 6.782458 2.518764 4.885138 2.535463 0.000000 4.197530 5.223149 4.615615 3.408995 3.218071 5.090458 2.411711 1.419126 6.414831 5.466731 2.549382 2.832014 4.592189 3.406570 0.000000 4.151069 4.375230 5.159924 5.053582 5.227468 5.270825 2.419694 2.858785 6.646102 5.107547 4.373069 1.414379 6.662858 5.171954 2.454921 0.000000 4.690569 5.318000 5.405774 4.623084 4.563880 5.694425 2.781495 2.462960 7.094599 5.747963 3.850083 2.445103 5.977817 4.538175 1.413226 1.413765 0.000000 4.834341 6.333238 3.554307 3.386036 2.518450 5.113061 5.274500 4.609948 5.127888 6.574651 3.257937 6.648461 1.544056 3.277888 5.637106 7.384982 6.946546 0.000000 5.881193 7.099285 5.112713 4.712258 2.528589 7.057577 4.952645 3.852779 7.833542 8.064764 3.575913 5.788016 3.294595 1.542292 3.762839 5.719347 4.799448 4.346788 0.000000 2.443520 3.758071 3.088043 2.185313 4.075214 1.104532 3.096969 3.336776 2.210243 2.216514 2.944882 4.194577 4.528982 5.160477 4.572974 5.229271 5.377302 4.487952 6.450407 0.000000 3.822562 4.512840 4.193538 4.481697 6.122230 2.152831 5.263134 5.772440 1.106467 2.917917 5.272661 6.188393 6.197351 7.125759 7.082970 7.423468 7.805124 5.554992 8.552052 2.567700 0.000000 3.051962 3.180135 3.570327 5.097835 6.317290 2.188231 4.816229 5.674211 1.104370 2.808739 5.514077 5.530376 6.674269 6.998466 7.014262 6.900962 7.537843 5.966736 8.502792 3.126439 1.792710 0.000000 2.898424 3.798943 2.671450 3.981169 4.995708 2.183411 4.556925 5.010040 1.103730 3.531249 4.423090 5.640369 5.093614 5.789799 6.418571 6.918485 7.242360 4.247838 7.287926 2.538535 1.790639 1.796009 0.000000 3.847690 4.192071 5.081427 4.638355 6.628766 2.149959 4.559776 5.284577 2.840603 1.106569 5.384720 5.003031 7.157620 7.604740 6.276474 6.046141 6.605256 7.056076 8.867996 2.636124 2.731370 3.111907 3.869967 0.000000 2.977601 2.685667 4.435004 5.092916 6.617807 2.179532 3.903803 5.016563 2.863700 1.104544 5.450457 4.069291 7.386124 7.282346 6.040859 5.292121 6.154643 7.208118 8.609130 3.117904 3.330020 2.638042 3.825209 1.792203 0.000000 3.055930 3.424203 4.545024 4.035715 5.786884 2.193950 3.119464 3.944088 3.545090 1.104009 4.464307 3.342869 6.635802 6.594509 4.761169 4.286881 4.903428 6.817690 7.742036 2.511665 3.895404 3.841687 4.363858 1.785032 1.798333 0.000000 2.868154 2.409449 4.214183 5.202501 5.673870 4.104305 2.159289 3.453871 5.260222 3.817763 4.726936 1.096064 6.983590 5.700052 3.926801 2.206041 3.455219 7.258011 6.701238 4.516313 6.134590 5.223471 5.655692 4.871807 3.614818 3.326812 0.000000 5.952748 7.492351 4.900882 3.768306 2.107233 6.428964 5.671046 4.558727 6.850092 7.709979 3.304766 6.928228 1.105635 2.656618 5.067141 7.258069 6.439898 2.196935 2.924703 5.619275 7.286656 7.732310 6.134352 8.244203 8.441077 7.653142 7.772391 0.000000 5.293297 6.929741 4.566429 2.410514 2.099001 5.258219 5.095342 4.034003 5.747973 6.472143 2.552970 6.424222 1.102857 3.414132 4.717979 6.859756 6.122609 2.179545 4.041500 4.302604 6.004376 6.749169 5.193811 6.846450 7.334031 6.431280 7.246811 1.791217 0.000000 4.693788 5.903606 3.473303 4.262533 2.101485 5.947507 4.497050 3.799007 6.377374 7.183303 3.228087 5.563904 2.647346 1.106554 4.446323 6.016046 5.529035 2.899280 2.186181 5.519803 7.164599 6.960425 5.654322 7.997988 7.611494 7.150028 6.247628 2.685719 3.701581 0.000000 3.865236 4.950666 3.219364 3.859177 2.112013 5.349070 3.106389 2.452177 6.134629 6.312522 2.604073 3.975780 3.419043 1.101694 2.934713 4.287226 3.842271 4.006530 2.186795 4.992258 6.999977 6.647411 5.681297 7.232210 6.696114 6.073606 4.747116 3.713932 4.203356 1.765969 0.000000 5.067420 6.222909 5.264601 3.568547 3.115192 5.818106 3.407789 2.172894 7.091419 6.291157 2.742686 3.927414 4.333135 3.352556 1.095464 3.446727 2.180193 5.597379 3.326135 5.144220 7.682706 7.790594 7.009895 7.011993 6.960940 5.599046 5.022216 4.626213 4.384162 4.454500 3.194520 0.000000 4.995824 4.924240 6.088154 6.119108 6.303574 6.099515 3.415875 3.953587 7.460709 5.738439 5.467575 2.178111 7.748480 6.162475 3.447664 1.094822 2.182706 8.461725 6.620482 6.158023 8.236329 7.609320 7.806477 6.652890 5.785887 4.882620 2.549395 8.318463 7.948261 6.986361 5.235313 4.352059 0.000000 5.785697 6.366611 6.461128 5.481524 5.312939 6.743506 3.876777 3.449572 8.163972 6.728954 4.719251 3.438301 6.685501 5.205505 2.173156 2.178018 1.095322 7.778309 5.166020 6.381211 8.842593 8.619103 8.315337 7.537490 7.143250 5.821523 4.368159 7.023725 6.796676 6.236670 4.586494 2.503562 2.514442 0.000000 4.052436 5.545854 2.886558 2.922436 2.765147 4.117134 4.766275 4.327609 4.037537 5.608960 3.036606 6.153089 2.184799 3.685833 5.530297 7.039896 6.770595 1.102005 4.962615 3.561518 4.458265 4.898099 3.165960 6.054866 6.228329 5.954905 6.662683 3.106728 2.530423 3.419825 4.168263 5.666780 8.105307 7.690743 0.000000 4.919422 6.271575 3.423755 4.143341 2.823690 5.553085 5.431053 4.877437 5.495002 7.024678 3.737931 6.734785 2.207202 3.063594 5.892790 7.491303 7.123250 1.104439 4.165347 5.092649 6.068327 6.185529 4.540528 7.615650 7.525071 7.289553 7.284385 2.557711 3.109958 2.344360 3.742582 5.916170 8.532374 7.957991 1.782056 0.000000 5.809434 7.300967 4.544218 4.120596 3.464791 5.853638 6.316899 5.620046 5.705007 7.323277 4.195068 7.703926 2.182927 4.245952 6.601770 8.432375 7.946111 1.105315 5.127767 5.191948 5.964967 6.575772 4.792219 7.682813 7.995977 7.624296 8.309085 2.544293 2.506304 3.820104 5.058330 6.468705 9.516170 8.745033 1.796796 1.789675 0.000000 6.017817 7.210973 5.534935 4.670487 2.842562 7.122198 4.775714 3.576261 8.078674 7.965463 3.556794 5.466519 3.791501 2.196659 3.107467 5.163922 4.068600 5.035657 1.104259 6.472968 8.767896 8.765542 7.665912 8.756697 8.549489 7.500440 6.462660 3.531989 4.306588 3.108450 2.533469 2.489375 6.022008 4.280856 5.537347 5.021083 5.831466 0.000000 6.587333 7.915525 5.695033 4.964371 2.796727 7.567454 5.783101 4.596479 8.251409 8.659537 4.004142 6.726343 3.050322 2.204023 4.553693 6.685048 5.694484 4.169424 1.104897 6.862135 8.877748 9.001378 7.633351 9.379083 9.281291 8.382882 7.654284 2.346349 3.742681 2.574868 3.113658 3.955238 7.615088 6.020933 4.965819 4.068603 4.748303 1.788464 0.000000 6.394115 7.442641 5.571247 5.686980 3.470090 7.776123 5.500202 4.572408 8.504941 8.767321 4.492799 6.183972 4.225740 2.181794 4.424976 6.068653 5.244576 5.074368 1.105231 7.274716 9.299239 9.079721 7.929503 9.636327 9.210104 8.455263 7.023999 3.795072 5.065899 2.496150 2.534787 4.095765 6.869293 5.539615 5.708901 4.679874 5.852678 1.789073 1.785622 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H21NO3S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="1.63625"
                                 y3="-0.293933"
                                 z3="0.805689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.866936"
                                 y3="0.29726"
                                 z3="1.7203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.504177"
                                 y3="-1.277163"
                                 z3="1.482164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.561594"
                                 y3="-0.912648"
                                 z3="-1.784118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-2.285648"
                                 y3="-0.649447"
                                 z3="-0.233084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.442287"
                                 y3="-1.248217"
                                 z3="-0.759936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.718065"
                                 y3="1.243859"
                                 z3="0.135391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.546807"
                                 y3="1.112005"
                                 z3="-0.476601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.867257"
                                 y3="-2.609851"
                                 z3="-0.214894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.559214"
                                 y3="-0.354427"
                                 z3="-1.287435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.130271"
                                 y3="-0.238187"
                                 z3="-0.855639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.333193"
                                 y3="2.477964"
                                 z3="0.390787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.850577"
                                 y3="-1.966511"
                                 z3="-0.628315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.816103"
                                 y3="-0.026471"
                                 z3="1.003748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.196001"
                                 y3="2.310293"
                                 z3="-0.872291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.667443"
                                 y3="3.658411"
                                 z3="-0.013925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.592944"
                                 y3="3.568559"
                                 z3="-0.648024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.219904"
                                 y3="-3.136575"
                                 z3="0.157376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.16026"
                                 y3="0.70045"
                                 z3="0.795203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.558342"
                                 y3="-1.298775"
                                 z3="-1.420297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.19883"
                                 y3="-3.241133"
                                 z3="-1.06095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.704731"
                                 y3="-2.516949"
                                 z3="0.498996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.025932"
                                 y3="-3.118732"
                                 z3="0.286536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.064341"
                                 y3="-0.877557"
                                 z3="-2.121507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.307956"
                                 y3="-0.151554"
                                 z3="-0.501149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.176184"
                                 y3="0.605348"
                                 z3="-1.675965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.29499"
                                 y3="2.495362"
                                 z3="0.916143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.944047"
                                 y3="-1.927847"
                                 z3="-0.469388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.659947"
                                 y3="-2.096501"
                                 z3="-1.706766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.928572"
                                 y3="-0.826615"
                                 z3="1.759779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.059507"
                                 y3="0.668437"
                                 z3="1.401738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.168158"
                                 y3="2.247207"
                                 z3="-1.373264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.127312"
                                 y3="4.634962"
                                 z3="0.169113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.110586"
                                 y3="4.479716"
                                 z3="-0.966728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.127817"
                                 y3="-3.148687"
                                 z3="0.01036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.41251"
                                 y3="-3.054024"
                                 z3="1.241753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.640804"
                                 y3="-4.095782"
                                 z3="-0.195452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.047378"
                                 y3="1.555492"
                                 z3="0.105603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.929659"
                                 y3="0.02434"
                                 z3="0.38084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.533791"
                                 y3="1.084938"
                                 z3="1.761733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a35" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a38" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 21 N 1 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.2196999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H21NO3S/c1-5-15(6-2)14(16)12-9-7-8-10-13(12)19(17,18)11(3)4/h7-11H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,9,10,13,14,17,16,15,12,6,8,7,11,5,4,2,3,1/E:(1,2)(3,4)(5,6)(17,18)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:40SO1O1O1NCC3C3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s6;s6;s4s5s8;s7;s5;s5;s8;s12;s15s16;s13;s14;s6;s9;s9;s9;s10;s10;s10;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4208470 0.3125216 0.2203065</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= 12880 NPrTT= 64007 LenC2= 11741 LenP2D= 36803.</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= 240 RedAO= T EigKep= 6.44D-04 NBF= 240</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240</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= 233 233 233 233 233 MxSgAt= 40 MxSgA2= 40.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.55414974041</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.92555461191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.628595128494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.83495352479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.909398912880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.69427252463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.140681000162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.15125471033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.456982185704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.23162513498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080370424647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.29200610495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060380969971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.29352471476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001518609806</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.29516801567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001643300916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.29547779955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000309783873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.29550879959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.29551295850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004158908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.29561720673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104248225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.29561785318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000646459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.29561708808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000765106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.29561879776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001709677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.29561901316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000215403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.29561902061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.29561902091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.29561902094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.29561902097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.29561902099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-1223.29561902</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.218097148170e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.292345503958e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.139392732584e+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">IVT=      194710 IEndB=      194710 NGot=   402653184 MDV=   402532955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402532955 LenY=   402474914</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">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652540 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 830000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 3.76D+02 7.08D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 2.33D+02 3.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 4.27D-01 1.09D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 1.46D-04 9.69D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.58D-08 1.29D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 2.33D-12 1.79D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.23D-15 3.16D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.31D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 561 with 123 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 194.28 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">217.104 -1.356 223.242 0.094 1.912 142.499</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">407.051 25.204 405.454 11.026 14.654 302.271</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">PT5348.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-11T13:11:09.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-88.26483 -18.74433 -18.74423 -18.73897 -14.03819 -10.00801 -9.95769 -9.94993 -9.94914 -9.94037 -9.93436 -9.93327 -9.93302 -9.93246 -9.93240 -9.90030 -9.89920 -9.89638 -9.88146 -7.85747 -5.87753 -5.87578 -5.87378 -0.95128 -0.94215 -0.85965 -0.85347 -0.80887 -0.74102 -0.71882 -0.71103 -0.70069 -0.67609 -0.63470 -0.63045 -0.59820 -0.58626 -0.57010 -0.55949 -0.52633 -0.50191 -0.48073 -0.46045 -0.44624 -0.43623 -0.43219 -0.41812 -0.41355 -0.40679 -0.39818 -0.39439 -0.38261 -0.38213 -0.36960 -0.36394 -0.35955 -0.35346 -0.34981 -0.34352 -0.33962 -0.33830 -0.33595 -0.32418 -0.32230 -0.32060 -0.31210 -0.30819 -0.30000 -0.25816 -0.25422 -0.23241 -0.22268 -0.21828 -0.21505 -0.21381 -0.20431</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="164">-0.07923 -0.06714 -0.06169 -0.02831 -0.00750 0.00346 0.01840 0.07173 0.07882 0.08888 0.09551 0.09744 0.09890 0.10380 0.10808 0.11294 0.11526 0.12073 0.12502 0.13199 0.14045 0.14358 0.15082 0.15387 0.16473 0.16820 0.17058 0.17580 0.17781 0.18085 0.18897 0.19232 0.19926 0.20278 0.20486 0.20525 0.21722 0.22775 0.23544 0.24377 0.25522 0.26044 0.26208 0.26404 0.26970 0.27836 0.27925 0.29047 0.29559 0.30405 0.30778 0.31408 0.32267 0.32428 0.33411 0.33573 0.34487 0.35239 0.35605 0.35803 0.36812 0.38218 0.38565 0.39397 0.39851 0.40887 0.41508 0.42294 0.43036 0.43830 0.44565 0.45593 0.45968 0.48057 0.49665 0.50673 0.51498 0.53023 0.53642 0.54146 0.57354 0.59125 0.59257 0.60089 0.61801 0.62824 0.64893 0.67464 0.69195 0.70301 0.72208 0.74145 0.76560 0.77435 0.79419 0.80273 0.82963 0.83577 0.84238 0.86085 0.88365 0.88997 0.90061 0.91479 0.91826 0.92640 0.95395 0.95806 0.97033 0.98805 0.99249 0.99567 1.00309 1.02673 1.05082 1.06040 1.06815 1.09054 1.09660 1.10970 1.11603 1.12466 1.13312 1.14489 1.15110 1.16456 1.17149 1.19967 1.20495 1.20909 1.23684 1.27224 1.28320 1.30322 1.35404 1.41082 1.43608 1.46849 1.50997 1.56629 1.74182 5.12487 5.19351 5.22842 7.44908 22.28313 22.49078 22.50038 22.51382 22.53931 22.55797 22.58141 22.62062 22.62492 22.63812 22.64621 22.65575 22.67860 22.77280 31.50676 41.43882 41.46896 41.57533 191.69768</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="40">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">S O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">0.855384 -0.566499 -0.563233 -0.301617 -0.097527 -0.263223 -0.265953 0.336292 -0.660424 -0.665985 0.134639 -0.260782 -0.343058 -0.342081 -0.327227 -0.232762 -0.230287 -0.654108 -0.658149 0.339270 0.223049 0.238572 0.263021 0.226939 0.255917 0.239565 0.306655 0.201882 0.250381 0.231694 0.252199 0.251319 0.243362 0.237837 0.262769 0.211113 0.209346 0.221717 0.215617 0.224377</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">S O O O N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">0.855384 -0.566499 -0.563233 -0.301617 -0.097527 0.076046 -0.265953 0.336292 0.064218 0.056436 0.134639 0.045873 0.109205 0.141812 -0.075908 0.010600 0.007550 0.029120 0.003562</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.20229033e+00 8.49997126e-01 -9.93758653e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.17103975e+02 -1.35636575e+00 2.23242282e+02 9.35980617e-02 1.91177498e+00 1.42498644e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-0.0017 -0.0016 -0.0003 2.9352 4.5398 10.3784 29.1529 41.9995 51.7082</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="114">28.9954 41.8991 51.5324 58.3477 61.5231 71.1202 86.0758 95.7268 132.1483 153.5110 159.7668 166.3579 176.2243 192.6165 195.5367 207.1336 217.3750 218.7683 230.4374 274.0744 285.6681 310.0371 325.5514 353.0149 368.6564 372.9854 401.7716 418.4457 462.1004 474.0253 505.3354 524.8419 565.3291 616.1894 647.3087 690.9894 706.8069 752.0804 766.5472 774.6797 780.8951 784.4594 859.8855 871.8608 894.0675 898.3976 939.0659 942.8939 947.7271 968.4289 996.3625 1000.9156 1007.5879 1029.5460 1057.7145 1070.5152 1080.4763 1092.8852 1103.6809 1121.6355 1148.1950 1169.8866 1171.7634 1189.9367 1207.7018 1251.2987 1258.9734 1277.2145 1298.1121 1344.4463 1344.6424 1355.9548 1368.0020 1383.0782 1390.2176 1391.7368 1396.1142 1418.6167 1421.0908 1452.1490 1454.5620 1456.4023 1462.9205 1464.0061 1467.6066 1470.9573 1471.8267 1477.6502 1482.4765 1485.6752 1556.4071 1565.6789 1603.4349 2982.3449 2984.9080 2986.8369 2993.2552 3007.2975 3012.1274 3042.1025 3072.1715 3073.4654 3074.5762 3079.4384 3086.6561 3090.6520 3094.9719 3097.5092 3100.3738 3111.9729 3133.1554 3139.5497 3151.5409 3168.8770</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">3.1583 3.3121 3.8314 3.3205 2.9863 2.8673 4.3343 2.7275 7.9458 2.3954 2.4259 1.9390 1.4857 1.4159 2.8747 2.4725 2.2596 1.8027 2.6346 6.6794 3.4930 2.9836 3.0149 3.2726 4.0334 4.1044 4.3582 2.8966 4.5564 3.3944 3.6922 6.7437 3.5712 4.7679 5.4729 5.2136 7.4755 3.1584 1.2049 1.2929 1.4736 8.0504 2.4720 2.6831 1.6564 5.0166 1.3392 2.0458 1.1781 1.3924 4.1054 1.3773 3.6531 2.2094 1.4495 2.1841 1.8666 2.0611 1.7760 1.5979 2.5381 1.7959 1.0943 2.5231 2.5665 1.4471 1.1998 1.3966 1.3572 1.2560 1.3688 1.3189 5.7640 1.2223 1.2173 1.2114 1.1939 2.4337 2.5574 1.0477 1.1320 2.5861 1.0815 1.0556 1.0491 1.0865 1.0477 1.0577 1.0749 1.0543 5.7092 6.0191 7.2772 1.0359 1.0360 1.0356 1.0362 1.0661 1.0626 1.0903 1.0973 1.1004 1.0978 1.0976 1.0981 1.0995 1.1010 1.1004 1.1003 1.1012 1.0860 1.0898 1.0942 1.1004</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0016 0.0034 0.0060 0.0067 0.0067 0.0085 0.0189 0.0147 0.0818 0.0333 0.0365 0.0316 0.0272 0.0310 0.0648 0.0625 0.0629 0.0508 0.0824 0.2956 0.1679 0.1690 0.1883 0.2403 0.3230 0.3364 0.4145 0.2988 0.5733 0.4494 0.5555 1.0945 0.6725 1.0666 1.3511 1.4667 2.2004 1.0526 0.4171 0.4572 0.5294 2.9188 1.0769 1.2017 0.7801 2.3856 0.6958 1.0716 0.6234 0.7694 2.4012 0.8129 2.1851 1.3798 0.9554 1.4747 1.2839 1.4504 1.2746 1.1844 1.9715 1.4481 0.8853 2.1049 2.2055 1.3350 1.1204 1.3423 1.3474 1.3376 1.4581 1.4287 6.3555 1.3776 1.3861 1.3824 1.3711 2.8857 3.0429 1.3017 1.4111 3.2318 1.3637 1.3330 1.3313 1.3851 1.3372 1.3607 1.3919 1.3711 8.1484 8.6933 11.0235 5.4283 5.4384 5.4433 5.4697 5.6808 5.6802 5.9450 6.1018 6.1243 6.1144 6.1325 6.1644 6.1882 6.2134 6.2207 6.2315 6.2831 6.2815 6.3291 6.4033 6.5107</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">1.3545 1.6305 2.7412 0.7115 1.0015 1.6153 5.9870 1.8930 2.5578 1.6431 0.8137 1.1924 0.9086 0.9807 2.6410 3.9951 3.8552 0.3530 21.5604 8.3896 4.7866 3.1016 0.5074 12.1825 11.2683 2.7089 7.0994 8.2813 11.8208 30.1330 7.6638 41.4761 4.1681 3.5821 4.2611 6.5143 9.7205 18.1020 14.7701 2.9680 92.0803 32.9832 9.6948 2.1610 19.1607 75.7068 0.1616 8.4006 9.8137 2.0773 1.1623 0.1250 4.0974 7.7023 73.0531 6.9375 2.6335 43.9150 22.6260 3.8382 0.5324 25.7447 1.1370 1.9579 24.2595 22.3896 6.7896 60.8172 30.2587 2.5756 0.1103 10.1627 4.1444 31.0142 16.6078 32.8857 27.8164 20.8214 69.5952 7.2794 27.1917 6.6109 15.2509 10.6361 1.9432 0.4837 4.6281 13.3054 18.3992 18.8244 246.6174 53.5117 5.6549 10.5599 26.7866 22.8074 23.9786 22.4082 39.9222 21.5710 3.0769 5.6512 8.9917 10.0281 33.1708 43.6822 7.1183 37.4119 8.2672 28.6577 1.7010 8.1918 5.6013 29.2213</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="13680">-0.02 0.03 0.02 -0.02 0.04 0.01 -0.04 0.05 0.03 -0.04 0.03 -0.07 0.03 -0.02 0.01 -0.03 -0.01 0.04 -0.01 0.02 -0.01 -0.01 0.00 -0.02 -0.13 -0.04 0.04 0.03 -0.07 0.07 0.00 0.00 -0.03 -0.02 0.03 -0.03 -0.01 0.00 -0.03 0.10 -0.08 0.07 -0.01 -0.01 -0.04 -0.02 0.02 -0.05 -0.02 0.00 -0.05 0.09 -0.05 -0.19 0.15 0.03 0.17 -0.01 0.03 0.01 -0.16 -0.06 0.05 -0.13 -0.09 0.06 -0.17 0.02 0.04 0.03 -0.10 0.09 0.02 -0.11 0.10 0.10 -0.05 0.06 -0.02 0.04 -0.02 0.01 -0.01 0.10 -0.13 0.09 -0.06 0.06 -0.14 0.01 0.17 -0.18 0.12 -0.01 -0.02 -0.05 -0.03 0.02 -0.06 -0.03 -0.01 -0.06 0.06 -0.07 -0.36 0.25 -0.11 -0.16 0.02 -0.02 -0.18 0.20 0.10 0.26 0.10 0.13 0.10 0.19 -0.05 0.22 -0.03 -0.03 0.03 -0.06 -0.04 0.07 -0.03 -0.07 -0.03 -0.04 -0.04 -0.02 -0.01 -0.01 0.01 0.02 0.05 0.02 -0.01 -0.03 0.02 0.01 -0.03 -0.02 0.20 0.10 0.02 -0.11 0.17 -0.04 -0.01 -0.03 -0.01 -0.01 -0.03 0.02 -0.06 0.02 0.01 0.05 -0.01 0.03 0.03 -0.04 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                        z3="0.758926"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.006801"
                        y3="1.927486"
                        z3="-0.500206"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.153199"
                        y3="-1.327614"
                        z3="0.536416"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.615916"
                        y3="0.487785"
                        z3="-1.150068"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.510044"
                        y3="2.424099"
                        z3="0.699448"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.64172"
                        y3="3.247759"
                        z3="-0.147979"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.385864"
                        y3="3.489299"
                        z3="0.454694"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.812469"
                        y3="-2.642545"
                        z3="-0.197729"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.745761"
                        y3="1.526629"
                        z3="-0.998681"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.269788"
                        y3="-1.725226"
                        z3="1.425667"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.393238"
                        y3="-4.019569"
                        z3="1.166952"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.089626"
                        y3="-3.494912"
                        z3="-0.399441"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.311066"
                        y3="-3.662502"
                        z3="-0.214278"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.789255"
                        y3="-1.902088"
                        z3="2.180752"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.232905"
                        y3="-1.31397"
                        z3="0.546958"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.298227"
                        y3="-0.26411"
                        z3="1.668641"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.953433"
                        y3="1.692126"
                        z3="-1.000055"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.201022"
                        y3="-1.029688"
                        z3="0.347375"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.020254"
                        y3="-1.46247"
                        z3="1.622893"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.90604"
                        y3="-0.286772"
                        z3="-1.885154"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.705334"
                        y3="0.963508"
                        z3="-1.547883"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.477411"
                        y3="2.616843"
                        z3="1.175991"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.329289"
                        y3="4.076145"
                        z3="-0.347128"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.100297"
                        y3="4.50952"
                        z3="0.73278"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.759286"
                        y3="-2.914811"
                        z3="-0.021402"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.958793"
                        y3="-2.553399"
                        z3="-1.288796"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.461198"
                        y3="-3.45769"
                        z3="0.171609"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.440601"
                        y3="2.35199"
                        z3="-0.331565"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.664478"
                        y3="1.072811"
                        z3="-0.585395"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.996049"
                        y3="1.956563"
                        z3="-1.98562"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.2196999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H21NO3S/c1-5-15(6-2)14(16)12-9-7-8-10-13(12)19(17,18)11(3)4/h7-11H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,19,9,10,13,14,17,16,15,12,6,8,7,11,5,4,2,3,1/E:(1,2)(3,4)(5,6)(17,18)/CRV:7.3,8.3,9.3,10.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:40SO1O1O1NCC3C3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s7;s6;s6;s4s5s8;s7;s5;s5;s8;s12;s15s16;s13;s14;s6;s9;s9;s9;s10;s10;s10;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
