<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000014264</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.8455"
                        y3="-0.0113"
                        z3="0.0161"/>
                  <atom elementType="O" id="a2" x3="0.2599" y3="1.1409" z3="0.3884"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.3910"
                        y3="-0.5526"
                        z3="1.2432"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.6807"
                        y3="0.4584"
                        z3="-1.0688"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.3758"
                        y3="-1.1433"
                        z3="-0.6293"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.6749"
                        y3="-0.7045"
                        z3="0.0174"/>
                  <atom elementType="C" id="a7" x3="1.6067" y3="0.8124" z3="0.0330"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.4110"
                        y3="-1.0145"
                        z3="-1.7151"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.0983"
                        y3="-2.1693"
                        z3="-0.3803"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.5577"
                        y3="-1.0813"
                        z3="-0.5056"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.7048"
                        y3="-1.0756"
                        z3="1.0491"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.2945"
                        y3="1.2468"
                        z3="0.7632"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.8154"
                        y3="1.2347"
                        z3="-0.9552"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
               </bondArray>
               <formula concise="C 3 H 6 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">116.0953</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/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,3,4,2,1/E:(4,5)/CRV:4.1,5.1/rA:13SOO1O1CCCHHHHHH/rB:s1;s1;s1;s1;s5;s2s6;s5;s5;s6;s6;s7;s7;/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-30087.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=000014264.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000014264</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">32 16 16 16 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">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="13">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="13">1 1 1 1 2 5 5 5 6 6 6 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">2 3 4 5 7 6 8 9 7 10 11 12 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.6395 1.4479 1.4475 1.7859 1.4311 1.5161 1.094 1.0916 1.5185 1.0931 1.0968 1.0931 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">2 2 2 3 3 4 1 1 1 1 6 6 8 5 5 5 7 7 10 2 2 2 6 6 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="25">3 4 5 4 5 5 7 6 8 9 8 9 9 7 10 11 10 11 11 6 12 13 12 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="25">108.923 109.3403 93.8096 122.6256 109.084 109.2326 114.632 104.3813 107.8217 109.8442 111.2065 113.1138 110.1956 104.7751 112.8411 109.0669 112.6768 109.2411 108.1441 105.9093 109.5739 108.3628 112.0594 111.5623 109.2527</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 8 8 8 9 9 9 5 5 5 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">2 2 2 5 5 5 5 5 5 5 5 5 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="33">7 7 7 6 8 9 6 8 9 6 8 9 6 12 13 7 10 11 7 10 11 7 10 11 2 12 13 2 12 13 2 12 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="33">113.5856 -109.9985 1.9176 22.259 -96.0799 143.818 -89.2689 152.3922 32.2901 134.2686 15.9297 -104.1723 -25.6084 -146.6613 94.2108 -38.7039 -161.6421 78.1525 77.2976 -45.6406 -165.846 -158.0755 78.9863 -41.2192 40.7984 160.2302 -76.9032 163.8427 -76.7255 46.1412 -75.9383 43.4936 166.3602</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">81</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">13</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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= 1711 NPrTT= 8420 LenC2= 1678 LenP2D= 6168.</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= 90 RedAO= T EigKep= 4.77D-03 NBF= 90</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90</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 11 out of a maximum of 81</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="33">0.00123 0.00777 0.03082 0.03384 0.04611 0.05074 0.05579 0.05922 0.06559 0.07462 0.07714 0.08062 0.09101 0.09970 0.11125 0.11849 0.12181 0.14648 0.16607 0.20090 0.20564 0.24007 0.29967 0.31588 0.34132 0.34341 0.34456 0.34575 0.34614 0.35297 0.38436 0.66124 0.96409</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.35877649D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00198250 0.00000307 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000603 0.00000549 0.00000549</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="71">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="71">3.63804 3.04705 3.05216 3.73570 2.78205 2.88035 2.07961 2.07614 2.94018 2.08856 2.08467 2.08488 2.09478 1.86907 1.93047 1.59601 2.10641 1.96649 1.92599 1.85989 1.81018 1.79362 1.82056 2.00157 2.02983 1.97128 1.88314 1.92732 1.92789 1.91389 1.91243 1.89915 1.90120 1.83656 1.93092 1.93433 1.94053 1.91766 2.22501 -1.73133 0.23051 0.25246 -1.83736 2.38534 -1.65370 2.53967 0.47918 2.21833 0.12851 -1.93197 -0.66006 -2.73487 1.47804 -0.65879 -2.75029 1.43127 1.28297 -0.80854 -2.91016 -2.64595 1.54573 -0.55589 0.90466 2.91725 -1.22765 3.00463 -1.26597 0.87232 -1.19514 0.81745 2.95573</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="71">-0.00024 0.00036 0.00034 0.00012 -0.00024 0.00006 0.00000 -0.00001 0.00003 -0.00001 0.00004 0.00002 0.00005 0.00002 -0.00004 0.00000 0.00003 -0.00007 0.00005 0.00010 -0.00008 0.00003 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00003 0.00003 -0.00003 -0.00002 0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00005 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00003 0.00004 0.00000 0.00000 0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="71">-0.00144 0.00091 0.00115 0.00152 -0.00057 -0.00008 -0.00008 -0.00009 -0.00017 0.00002 0.00019 0.00001 0.00012 0.00004 -0.00015 0.00018 0.00062 0.00019 -0.00097 -0.00061 -0.00046 -0.00055 -0.00042 0.00032 0.00024 0.00052 -0.00002 0.00091 0.00012 0.00025 -0.00054 -0.00072 -0.00025 0.00011 0.00034 0.00013 0.00008 -0.00041 0.00394 0.00467 0.00367 -0.00295 -0.00290 -0.00308 -0.00313 -0.00307 -0.00325 -0.00322 -0.00316 -0.00335 -0.00358 -0.00367 -0.00342 0.00170 0.00087 0.00110 0.00091 0.00009 0.00032 0.00239 0.00156 0.00179 0.00149 0.00155 0.00118 0.00273 0.00279 0.00241 0.00167 0.00173 0.00135</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="71">-0.00085 0.00001 -0.00003 0.00022 -0.00019 0.00019 0.00004 0.00002 0.00012 -0.00006 -0.00004 0.00000 0.00003 0.00006 -0.00035 -0.00007 -0.00010 -0.00016 0.00058 0.00043 -0.00007 0.00022 0.00003 -0.00007 0.00004 -0.00010 -0.00004 -0.00033 -0.00002 0.00011 -0.00005 0.00032 -0.00022 0.00030 -0.00005 0.00019 -0.00010 -0.00009 -0.00009 -0.00044 0.00010 -0.00005 -0.00004 -0.00003 -0.00006 -0.00004 -0.00003 -0.00035 -0.00034 -0.00033 -0.00006 -0.00032 -0.00036 0.00007 0.00015 -0.00002 0.00027 0.00035 0.00017 0.00006 0.00014 -0.00003 -0.00015 0.00018 0.00012 -0.00051 -0.00018 -0.00024 -0.00008 0.00025 0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="71">-0.00229 0.00092 0.00112 0.00174 -0.00077 0.00012 -0.00004 -0.00007 -0.00005 -0.00004 0.00015 0.00001 0.00015 0.00011 -0.00051 0.00012 0.00052 0.00002 -0.00039 -0.00018 -0.00051 -0.00034 -0.00038 0.00025 0.00027 0.00042 -0.00004 0.00057 0.00011 0.00036 -0.00060 -0.00040 -0.00048 0.00040 0.00030 0.00032 -0.00002 -0.00050 0.00385 0.00423 0.00377 -0.00300 -0.00293 -0.00311 -0.00318 -0.00311 -0.00328 -0.00357 -0.00350 -0.00367 -0.00363 -0.00398 -0.00377 0.00178 0.00103 0.00109 0.00119 0.00044 0.00049 0.00245 0.00170 0.00176 0.00135 0.00173 0.00130 0.00222 0.00261 0.00218 0.00159 0.00198 0.00155</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="71">3.63574 3.04796 3.05328 3.73744 2.78128 2.88047 2.07957 2.07607 2.94012 2.08853 2.08482 2.08489 2.09493 1.86917 1.92997 1.59613 2.10693 1.96651 1.92561 1.85970 1.80967 1.79328 1.82017 2.00182 2.03010 1.97170 1.88309 1.92789 1.92800 1.91425 1.91183 1.89875 1.90072 1.83696 1.93122 1.93465 1.94051 1.91715 2.22886 -1.72710 0.23428 0.24946 -1.84029 2.38224 -1.65688 2.53656 0.47590 2.21476 0.12501 -1.93564 -0.66369 -2.73886 1.47427 -0.65700 -2.74926 1.43236 1.28415 -0.80810 -2.90967 -2.64350 1.54744 -0.55414 0.90601 2.91898 -1.22634 3.00684 -1.26336 0.87449 -1.19355 0.81943 2.95728</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">0.000361 0.000078 0.006762 0.001983</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">-5.622092e-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="13">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="13">1 1 1 1 2 5 5 5 6 6 6 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">2 3 4 5 7 6 8 9 7 10 11 12 13</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.9252 1.6124 1.6151 1.9768 1.4722 1.5242 1.1005 1.0986 1.5559 1.1052 1.1032 1.1033 1.1085</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">-DE/DX =   -0.0002|-DE/DX =    0.0004|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0002|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">2 2 2 3 3 4 1 1 1 1 6 6 8 5 5 5 7 7 10 2 2 2 6 6 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="25">3 4 5 4 5 5 7 6 8 9 8 9 9 7 10 11 10 11 11 6 12 13 12 13 13</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="25">107.0897 110.608 91.4446 120.6884 112.6716 110.3513 106.5636 103.7157 102.7671 104.3103 114.6815 116.301 112.9461 107.8959 110.4275 110.4601 109.6578 109.5739 108.8132 108.9309 105.2272 110.6338 110.8288 111.1841 109.8736</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">3 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 8 8 8 9 9 9 5 5 5 10 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="32">2 2 2 5 5 5 5 5 5 5 5 5 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="32">7 7 7 6 8 9 6 8 9 6 8 9 6 12 13 7 10 11 7 10 11 7 10 11 2 12 13 2 12 13 2 12</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="32">127.4836 -99.1977 13.2074 14.4647 -105.2729 136.6701 -94.7502 145.5122 27.4552 127.101 7.3633 -110.6937 -37.8188 -156.6968 84.6855 -37.7457 -157.58 82.0057 73.5086 -46.3257 -166.74 -151.6016 88.564 -31.8503 51.8332 167.1462 -70.339 172.1523 -72.5347 49.9801 -68.4767 46.8363</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.8455"
                                 y3="-0.0113"
                                 z3="0.0161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="0.2599" y3="1.1409" z3="0.3884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.3910"
                                 y3="-0.5526"
                                 z3="1.2432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.6807"
                                 y3="0.4584"
                                 z3="-1.0688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.3758"
                                 y3="-1.1433"
                                 z3="-0.6293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.6749"
                                 y3="-0.7045"
                                 z3="0.0174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.6067" y3="0.8124" z3="0.0330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.4110"
                                 y3="-1.0145"
                                 z3="-1.7151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.0983"
                                 y3="-2.1693"
                                 z3="-0.3803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.5577"
                                 y3="-1.0813"
                                 z3="-0.5056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.7048"
                                 y3="-1.0756"
                                 z3="1.0491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.2945"
                                 y3="1.2468"
                                 z3="0.7632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.8154"
                                 y3="1.2347"
                                 z3="-0.9552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 6 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">116.0953</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,3,4,2,1/E:(4,5)/CRV:4.1,5.1/rA:13SOO1O1CCCHHHHHH/rB:s1;s1;s1;s1;s5;s2s6;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 1.639537 0.000000 1.447878 2.514776 0.000000 1.447475 2.520946 2.539959 0.000000 1.785928 2.503341 2.641357 2.643444 0.000000 2.613990 2.354860 3.305360 3.713788 1.516056 0.000000 2.586900 1.431116 3.509133 3.485151 2.403855 1.518512 0.000000 2.362680 3.015509 3.494581 2.638626 1.093979 2.166818 2.796983 0.000000 2.388484 3.402123 2.732670 3.247103 1.091642 2.188486 3.366990 1.792494 0.000000 3.605391 3.319231 4.350869 4.544437 2.186283 1.093089 2.186456 2.464888 2.692228 0.000000 2.950229 2.727111 3.145661 4.277881 2.141927 1.096820 2.146305 3.052614 2.412510 1.773292 0.000000 3.464184 2.071542 4.129304 4.447473 3.366459 2.178920 1.093144 3.847469 4.219079 2.664428 2.413095 0.000000 3.094564 2.057581 4.278832 3.583052 2.798847 2.173980 1.094729 2.758385 3.855666 2.473258 3.060545 1.783979 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.0112288 2.1252383 2.0081001</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="27">-9.95342 -9.94624 -7.94879 -5.96816 -5.96677 -5.96354 -1.12214 -1.00141 -0.98459 -0.78875 -0.72414 -0.61801 -0.57106 -0.51496 -0.48989 -0.45959 -0.43623 -0.43242 -0.41173 -0.37909 -0.35794 -0.34598 -0.30067 -0.29486 -0.27447 -0.27243 -0.25140</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="58">-0.03510 0.00882 0.02444 0.06519 0.06799 0.07973 0.09027 0.10476 0.12813 0.15761 0.17729 0.18421 0.20376 0.22651 0.24816 0.26299 0.27936 0.30831 0.32014 0.34777 0.38433 0.40824 0.43215 0.50708 0.54849 0.57180 0.60213 0.61295 0.68515 0.71663 0.75132 0.76679 0.81041 0.84106 0.86497 0.90783 0.92488 0.96723 1.00765 1.04973 1.07438 1.12509 1.14204 1.24030 1.50035 1.54068 1.68276 5.00996 5.07090 5.10638 7.20109 22.43626 22.53078 22.60845 41.46752 41.50970 41.51875 191.43478</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="90">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="90">O|O|O|O|O|O|O|O|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</array>
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0.10113 -0.13727 0.12485 0.03510 0.02185 0.00776 0.01836 0.01970</matrix>
                     <list dictRef="x:label">
                        <scalar dataType="xsd:string" dictRef="x:label">1   S  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2   O  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">3   O  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4   O  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">5   C  1S</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">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  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="90">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="90">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="90">0.74094 1.22754 0.97467 1.00740 1.17661 0.31276 1.79970 1.79872 1.80071 0.20819 0.20836 0.20715 0.74445 0.73799 0.76258 0.38125 0.41632 0.24652 1.13233 0.85934 0.93798 0.92851 0.97877 1.17211 1.30644 0.20544 0.41359 0.46780 1.13258 0.85900 0.96377 1.01010 1.21436 1.15961 1.02418 0.42367 0.42919 0.31328 1.13258 0.85899 0.96433 1.00803 1.16276 1.18921 1.04641 0.38428 0.43760 0.35096 1.17412 0.81413 0.72481 0.71628 0.86464 0.92821 0.95148 0.06856 0.22279 0.19598 1.17420 0.81428 0.72672 0.60605 0.88965 0.87347 0.94269 0.15024 0.05441 0.21581 1.17434 0.81424 0.74952 0.59190 0.73096 0.90839 0.97874 0.04868 0.07412 0.20487 0.50626 0.20661 0.50637 0.18324 0.51186 0.23122 0.51284 0.22208 0.51537 0.22769 0.51864 0.25451</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">6.0131 -2.2022 -1.5092</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.5791</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-50.1868 -48.3759 -52.9772</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8428 -0.3259 2.5611</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.3265 2.1374 -2.4639 0.8428 -0.3259 2.5611</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">30.9179 -3.5166 -1.9477 5.6989 3.4306 3.4034 14.7029 1.2401 -1.4715 -4.6021</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-503.8937 -223.6795 -183.7310 4.8936 -3.4438 2.6208 -2.5117 2.3740 2.0934 -116.3368 -125.1855 -68.7655 9.8523 0.7428 -0.3121</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.95201"
                                 y3="-0.023714"
                                 z3="0.010359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.360867"
                                 y3="1.241534"
                                 z3="0.628229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.710896"
                                 y3="-0.59378"
                                 z3="1.313833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.788377"
                                 y3="0.584914"
                                 z3="-1.230094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.458876"
                                 y3="-1.243801"
                                 z3="-0.644396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.727975"
                                 y3="-0.714863"
                                 z3="0.013518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.645174"
                                 y3="0.838698"
                                 z3="0.031872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.4142"
                                 y3="-1.104192"
                                 z3="-1.735071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.124812"
                                 y3="-2.240874"
                                 z3="-0.326166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.619562"
                                 y3="-1.032957"
                                 z3="-0.556921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.813076"
                                 y3="-1.092664"
                                 z3="1.046466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.418282"
                                 y3="1.264967"
                                 z3="0.693542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.750259"
                                 y3="1.257533"
                                 z3="-0.989071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 6 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">116.0953</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,3,4,2,1/E:(4,5)/CRV:4.1,5.1/rA:13SOO1O1CCCHHHHHH/rB:s1;s1;s1;s1;s5;s2s6;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 1.925166 0.000000 1.612428 2.851427 0.000000 1.615135 2.916122 2.804797 0.000000 1.976846 2.793935 2.994177 2.955907 0.000000 2.767673 2.464618 3.678492 3.949775 1.524217 0.000000 2.736711 1.472197 3.867638 3.666912 2.490270 1.555874 0.000000 2.465865 3.330235 3.751315 2.821245 1.100481 2.221519 2.900381 0.000000 2.487688 3.618530 2.961813 3.530220 1.098646 2.239246 3.453035 1.833250 0.000000 3.754531 3.417542 4.737664 4.743479 2.172710 1.105221 2.190708 2.501347 2.781382 0.000000 3.140362 2.780704 3.569138 4.579024 2.171570 1.103158 2.188093 3.113509 2.460231 1.795782 0.000000 3.672371 2.058585 4.570537 4.675343 3.453008 2.204242 1.103271 3.940485 4.311696 2.623857 2.459523 0.000000 3.153206 2.132211 4.550859 3.610049 2.836043 2.212697 1.108508 2.814127 3.914124 2.487727 3.109788 1.810386 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.3762415 1.7850608 1.7154149</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= 90 90 90 90 90 MxSgAt= 13 MxSgA2= 13.</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</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= 1711 NPrTT= 8420 LenC2= 1668 LenP2D= 5971.</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= 90 RedAO= T EigKep= 6.28D-03 NBF= 90</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90</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= 89 89 89 89 89 MxSgAt= 13 MxSgA2= 13.</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">-740.490714917081</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.494053809297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003338892216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.795783793092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.301729983795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.799726687002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003942893910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.908545950197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108819263195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.912355122110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003809171913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.912773806897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000418684787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.912946931518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000173124621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.912956076508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009144990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.912956558306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000481798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.913070970829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114412523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.913071100297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000129468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.913071071523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000028774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.913071114064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.913071116730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.913071117101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.913071117151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.913071117159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-740.913071117</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.400961140896e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.629798833213e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.086301225144e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=9341752.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       43956 IEndB=       43956 NGot=   939524096 MDV=   931093581</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   931093581 LenY=   931085040</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   4095 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.36572842e+00 -8.66421184e-01 -5.93781891e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="13">16 8 8 8 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.077379690 -0.035953878 -0.028433175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035840174 0.081275828 0.034675846</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.071967229 -0.060505203 0.150981620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.108431291 0.060698829 -0.127671959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034222095 -0.037866413 -0.023172717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007080142 -0.013017365 0.006481414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022948641 0.003297185 -0.007536366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002107198 0.000957331 -0.004872042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003964481 -0.003457590 0.000817956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004060816 -0.000944421 -0.003748355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001843418 -0.002191909 0.005113779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000443329 0.004107424 0.004747433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003538553 0.003600182 -0.007383435</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.150981620</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.046629907</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-740.992556467531</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.992786412668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000229945137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.992651023160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000135389508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.992790088489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139065330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.992797817032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007728543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.992798624939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000807906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.992939301328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000140676389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.992939394203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.992939145029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000249175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.992939426851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000281822</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.992939437108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.992939438019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.992939438111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.992939438128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.992939438134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-740.992939438</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.384366242233e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.560141680998e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.754283480607e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=9341752.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       43956 IEndB=       43956 NGot=   939524096 MDV=   931093581</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   931093581 LenY=   931085040</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   4095 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="90">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90</array>
                     <array dataType="xsd:string" dictRef="x:label" size="90">O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="90">-88.310010 -18.805906 -18.790702 -18.790557 -9.981505 -9.980749 -9.954462 -7.901543 -5.921539 -5.919880 -5.918389 -1.001236 -0.931256 -0.904513 -0.770212 -0.690179 -0.592859 -0.580934 -0.490859 -0.473349 -0.441274 -0.427971 -0.412948 -0.409529 -0.377823 -0.361025 -0.342657 -0.272949 -0.271807 -0.263369 -0.259658 -0.242766 -0.131915 -0.082578 -0.026919 0.006383 0.051398 0.063802 0.082187 0.085768 0.109259 0.144411 0.164983 0.178158 0.187989 0.226185 0.245387 0.247135 0.266344 0.306677 0.321599 0.337125 0.362650 0.392894 0.437607 0.500083 0.502219 0.567966 0.615498 0.634222 0.679896 0.702620 0.728357 0.738661 0.807778 0.837999 0.851484 0.889586 0.910417 0.960092 0.981174 1.039944 1.056845 1.097125 1.139221 1.213121 1.376519 1.437035 1.619593 5.026401 5.039881 5.080529 7.203148 22.426530 22.517130 22.589096 41.390992 41.394311 41.460561 191.413007</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="90">121.098200 29.118576 29.118546 29.118605 15.955131 15.959177 15.957195 18.406225 17.468428 17.474040 17.477431 2.579785 2.593847 2.883925 1.603997 2.043804 2.550196 1.503306 1.191511 1.576166 1.734043 1.494292 2.130045 1.941618 1.384059 1.337919 2.106335 2.288271 2.181659 2.218465 2.316914 2.406600 3.312144 2.898980 2.725380 2.685547 1.828478 1.132469 1.491058 1.112701 1.435510 1.133132 1.593069 1.531418 1.396669 1.277794 1.301010 1.513420 1.445737 2.270562 1.122108 1.625628 2.550801 2.251830 2.651507 2.831302 2.597469 2.660155 2.516648 2.533882 2.605675 2.485272 2.675108 2.664836 2.554840 2.890664 2.868134 3.116201 3.094387 3.047322 3.053434 2.582860 2.639058 2.658077 2.766682 3.119607 4.693743 4.531345 5.039462 13.804802 13.884527 13.877830 29.632090 57.413427 57.398461 57.376314 105.856722 105.856669 105.848699 495.171803</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.384366242233D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT436.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-20T09:09:26.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">S O O O C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">1.248147 -0.402316 -0.529737 -0.535155 -0.661003 -0.447508 -0.275754 0.287139 0.310386 0.256927 0.265082 0.256946 0.226846</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="27">-9.98075 -9.95446 -7.90154 -5.92154 -5.91988 -5.91839 -1.00124 -0.93126 -0.90451 -0.77021 -0.69018 -0.59286 -0.58093 -0.49086 -0.47335 -0.44127 -0.42797 -0.41295 -0.40953 -0.37782 -0.36102 -0.34266 -0.27295 -0.27181 -0.26337 -0.25966 -0.24277</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="58">-0.13192 -0.08258 -0.02692 0.00638 0.05140 0.06380 0.08219 0.08577 0.10926 0.14441 0.16498 0.17816 0.18799 0.22618 0.24539 0.24713 0.26634 0.30668 0.32160 0.33713 0.36265 0.39289 0.43761 0.50008 0.50222 0.56797 0.61550 0.63422 0.67990 0.70262 0.72836 0.73866 0.80778 0.83800 0.85148 0.88959 0.91042 0.96009 0.98117 1.03994 1.05684 1.09713 1.13922 1.21312 1.37652 1.43703 1.61959 5.02640 5.03988 5.08053 7.20315 22.42653 22.51713 22.58910 41.39099 41.39431 41.46056 191.41301</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="90">0.74112 1.22727 0.97849 1.00533 1.17344 0.53054 1.79672 1.79673 1.79595 0.20957 0.20978 0.20829 0.68888 0.68796 0.69634 0.43262 0.48613 0.27820 1.13274 0.85898 0.97566 0.94120 0.94646 1.12529 1.22019 0.25150 0.43832 0.45230 1.13290 0.85884 0.98648 1.01540 1.16152 1.13350 0.95455 0.44646 0.45950 0.35126 1.13290 0.85885 0.98585 1.01479 1.14074 1.14180 0.96696 0.43685 0.45870 0.36839 1.17441 0.81407 0.73288 0.74859 0.80701 0.87318 0.93309 0.08920 0.21616 0.20165 1.17427 0.81430 0.72860 0.61082 0.87417 0.86338 0.93810 0.13434 0.05967 0.20559 1.17443 0.81424 0.74803 0.61581 0.76662 0.87245 0.94316 0.06958 0.08740 0.19486 0.50439 0.20435 0.50446 0.19256 0.50559 0.24880 0.50929 0.22994 0.50935 0.23837 0.51266 0.26789</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">S O O O C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">1.056635 -0.342640 -0.500427 -0.505827 -0.590260 -0.403239 -0.286575 0.291251 0.302975 0.245609 0.260770 0.252282 0.219444</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">2.39885841e+00 -1.11795575e+00 -7.10402087e-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">6.0973 -2.8416 -1.8057</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.9650</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.7536 -0.2205 2.2322</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.1479 2.3383 -2.4862 0.7536 -0.2205 2.2322</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">42.3189 -5.9467 -3.4829 8.0701 3.2598 1.6820 17.1129 -0.9286 -2.2578 -5.2778</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-587.9926 -250.2160 -211.3317 4.8992 2.4233 2.4413 -4.9537 2.1614 0.2664 -135.3326 -145.1366 -78.3899 11.1714 0.7450 -0.7355</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>
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.391E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.434E-4</scalar>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C3H6O3S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.3988584 -1.1179557 -0.7104021</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.95201029"
                        y3="-0.02371381"
                        z3="0.01035926">
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                        <array dataType="xsd:double" id="a1.0" size="3">0.000367786 0.000263067 0.000063039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000054249 -0.000277451 -0.000184700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000143204 -0.000161102 0.000285567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000154141 0.000182425 -0.000261602</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000057299 -0.000168268 -0.000067814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000041764 0.000018456 -0.000086222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000323506 0.000094221 0.000231913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000006017 0.000013335 -0.000007405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000018598 0.000020123 -0.000002077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000011973 -0.000017021 0.000052240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000007319 0.000010435 0.000046011</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000048170 0.000017414 -0.000031699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000044874 0.000004365 -0.000037251</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.36086736"
                        y3="1.24153433"
                        z3="0.62822906"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.71089552"
                        y3="-0.59378027"
                        z3="1.31383271"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.78837735"
                        y3="0.58491365"
                        z3="-1.23009385"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.45887642"
                        y3="-1.24380094"
                        z3="-0.64439622"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.72797457"
                        y3="-0.71486318"
                        z3="0.01351829"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.64517449"
                        y3="0.83869783"
                        z3="0.03187193"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.41419958"
                        y3="-1.10419186"
                        z3="-1.73507126"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.1248121"
                        y3="-2.2408735"
                        z3="-0.32616596"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.6195618"
                        y3="-1.03295742"
                        z3="-0.55692075"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.8130761"
                        y3="-1.09266418"
                        z3="1.04646616"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.4182821"
                        y3="1.26496672"
                        z3="0.69354168"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.75025865"
                        y3="1.25753264"
                        z3="-0.98907106"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">116.0953</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,3,4,2,1/E:(4,5)/CRV:4.1,5.1/rA:13SOO1O1CCCHHHHHH/rB:s1;s1;s1;s1;s5;s2s6;s5;s5;s6;s6;s7;s7;/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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000014264</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">33</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C3H6O3S)]</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">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.95201"
                        y3="-0.02371"
                        z3="0.01036"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.36087"
                        y3="1.24153"
                        z3="0.62823"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.7109"
                        y3="-0.59378"
                        z3="1.31383"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.78838"
                        y3="0.58491"
                        z3="-1.23009"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.45888"
                        y3="-1.2438"
                        z3="-0.6444"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.72798"
                        y3="-0.71486"
                        z3="0.01352"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.64517"
                        y3="0.8387"
                        z3="0.03187"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.4142"
                        y3="-1.10419"
                        z3="-1.73507"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.12481"
                        y3="-2.24087"
                        z3="-0.32617"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.61956"
                        y3="-1.03296"
                        z3="-0.55692"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.81308"
                        y3="-1.09266"
                        z3="1.04647"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.41828"
                        y3="1.26497"
                        z3="0.69354"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.75026"
                        y3="1.25753"
                        z3="-0.98907"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
               </bondArray>
               <formula concise="C 3 H 6 O 3 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">116.0953</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/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,3,4,2,1/E:(4,5)/CRV:4.1,5.1/rA:13SOO1O1CCCHHHHHH/rB:s1;s1;s1;s1;s5;s2s6;s5;s5;s6;s6;s7;s7;/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-24709.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=000014264-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">000014264</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">32 16 16 16 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="13">0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="13">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">0.000331 0.000141 0.022285 0.009726</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.288204e-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">405.2837687387</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">90</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">204</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">90</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">32</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">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">13</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">13</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.95201"
                                 y3="-0.023714"
                                 z3="0.010359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.360867"
                                 y3="1.241534"
                                 z3="0.628229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.710896"
                                 y3="-0.59378"
                                 z3="1.313833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.788377"
                                 y3="0.584914"
                                 z3="-1.230094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.458876"
                                 y3="-1.243801"
                                 z3="-0.644396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.727975"
                                 y3="-0.714863"
                                 z3="0.013518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.645174"
                                 y3="0.838698"
                                 z3="0.031872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.4142"
                                 y3="-1.104192"
                                 z3="-1.735071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.124812"
                                 y3="-2.240874"
                                 z3="-0.326166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.619562"
                                 y3="-1.032957"
                                 z3="-0.556921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.813076"
                                 y3="-1.092664"
                                 z3="1.046466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.418282"
                                 y3="1.264967"
                                 z3="0.693542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.750259"
                                 y3="1.257533"
                                 z3="-0.989071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 6 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">116.0953</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,3,4,2,1/E:(4,5)/CRV:4.1,5.1/rA:13SOO1O1CCCHHHHHH/rB:s1;s1;s1;s1;s5;s2s6;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="91">0.000000 1.925165 0.000000 1.612429 2.851426 0.000000 1.615135 2.916121 2.804797 0.000000 1.976845 2.793935 2.994177 2.955907 0.000000 2.767673 2.464618 3.678493 3.949775 1.524217 0.000000 2.736710 1.472197 3.867638 3.666911 2.490270 1.555874 0.000000 2.465865 3.330234 3.751316 2.821246 1.100481 2.221519 2.900380 0.000000 2.487688 3.618530 2.961814 3.530220 1.098646 2.239247 3.453036 1.833250 0.000000 3.754531 3.417542 4.737664 4.743479 2.172711 1.105220 2.190708 2.501346 2.781383 0.000000 3.140362 2.780704 3.569138 4.579024 2.171570 1.103158 2.188093 3.113508 2.460232 1.795782 0.000000 3.672371 2.058585 4.570537 4.675342 3.453008 2.204242 1.103272 3.940485 4.311697 2.623857 2.459523 0.000000 3.153207 2.132211 4.550859 3.610049 2.836043 2.212697 1.108508 2.814128 3.914125 2.487727 3.109788 1.810386 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C3H6O3S</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="-0.823988"
                                 y3="0.009788"
                                 z3="-0.001415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.502786"
                                 y3="-1.293866"
                                 z3="-0.497821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.596169"
                                 y3="0.437462"
                                 z3="-1.35077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.646673"
                                 y3="-0.482874"
                                 z3="1.298252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.573497"
                                 y3="1.306916"
                                 z3="0.520512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.846554"
                                 y3="0.731304"
                                 z3="-0.088778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.784283"
                                 y3="-0.817288"
                                 z3="0.048075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.535538"
                                 y3="1.27608"
                                 z3="1.619906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.224824"
                                 y3="2.262992"
                                 z3="0.106543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.736378"
                                 y3="1.115979"
                                 z3="0.442025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.922033"
                                 y3="1.005394"
                                 z3="-1.154674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.56002"
                                 y3="-1.297449"
                                 z3="-0.572317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.899462"
                                 y3="-1.130975"
                                 z3="1.105016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 6 O 3 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">116.0953</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,3,4,2,1/E:(4,5)/CRV:4.1,5.1/rA:13SOO1O1CCCHHHHHH/rB:s1;s1;s1;s1;s5;s2s6;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.3762414 1.7850609 1.7154151</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= 1711 NPrTT= 8420 LenC2= 1668 LenP2D= 5971.</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= 90 RedAO= T EigKep= 6.28D-03 NBF= 90</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90</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= 89 89 89 89 89 MxSgAt= 13 MxSgA2= 13.</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">-740.522769891885</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.653765260344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130995368459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.334108489903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.319656770441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.330336737627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003771752276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.971915461344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.641578723717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.949923700840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.021991760504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.967730084050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017806383210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.989887894134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022157810084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.992822855112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002934960978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.992860078270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037223158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.992860652306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000574035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.992919053943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058401637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.992918995744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000058199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.992918952164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000043580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.992919125061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000172897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.992919137282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.992919139468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.992919139563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-740.992919139592</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">-740.992919139598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-740.992919140</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">7.384366726207e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.560141785709e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.754284252100e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=9341900.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       44104 IEndB=       44104 NGot=   402653184 MDV=   394222521</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   394222521 LenY=   394213980</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=   4095 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    13.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     14 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=1111111111111</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= 402652960 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=9322018.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 0 Test12= 4.42D-15 2.38D-09 XBig12= 2.01D+02 9.14D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 39 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 1 Test12= 4.42D-15 2.38D-09 XBig12= 1.50D+02 2.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 2 Test12= 4.42D-15 2.38D-09 XBig12= 6.81D-01 1.48D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">39 vectors produced by pass 3 Test12= 4.42D-15 2.38D-09 XBig12= 8.49D-04 4.18D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">27 vectors produced by pass 4 Test12= 4.42D-15 2.38D-09 XBig12= 1.95D-07 5.57D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 4.42D-15 2.38D-09 XBig12= 9.89D-12 5.05D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 4.42D-15 2.38D-09 XBig12= 7.76D-16 4.41D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 189 with 42 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 66.38 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">80.151 -1.354 57.569 0.139 -1.783 61.416</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">177.486 -14.394 123.897 -5.969 -14.397 173.441</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">PT187.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-20T09:10:15.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="32">-88.31001 -18.80590 -18.79070 -18.79055 -9.98150 -9.98075 -9.95446 -7.90154 -5.92154 -5.91988 -5.91839 -1.00123 -0.93125 -0.90451 -0.77021 -0.69018 -0.59286 -0.58093 -0.49086 -0.47335 -0.44127 -0.42797 -0.41295 -0.40953 -0.37782 -0.36102 -0.34265 -0.27295 -0.27180 -0.26337 -0.25965 -0.24276</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="58">-0.13191 -0.08257 -0.02692 0.00640 0.05140 0.06380 0.08219 0.08577 0.10926 0.14441 0.16499 0.17816 0.18799 0.22618 0.24539 0.24713 0.26634 0.30668 0.32161 0.33711 0.36265 0.39289 0.43762 0.50011 0.50223 0.56798 0.61551 0.63423 0.67991 0.70264 0.72838 0.73867 0.80778 0.83800 0.85149 0.88959 0.91042 0.96010 0.98119 1.03995 1.05684 1.09713 1.13922 1.21312 1.37652 1.43703 1.61960 5.02642 5.03987 5.08054 7.20314 22.42654 22.51713 22.58910 41.39100 41.39431 41.46057 191.41301</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="13">S O O O C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="13">1.056738 -0.342668 -0.500442 -0.505844 -0.590304 -0.403252 -0.286593 0.291243 0.302981 0.245621 0.260783 0.252293 0.219446</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="7">1 2 3 4 5 6 7</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="7">S O O O C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="7">1.056738 -0.342668 -0.500442 -0.505844 0.003919 0.103152 0.185145</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">2.38699128e+00 1.21364258e+00 5.81802432e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">8.01507009e+01 -1.35425137e+00 5.75692150e+01 1.38549902e-01 -1.78263883e+00 6.14158314e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-12.2750 -10.0089 -7.8400 -0.0027 -0.0021 0.0021 55.3108 168.6964 255.9068</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="33">A|A|A|A|A|A|A|A|A|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="33">54.8235 168.6906 255.8982 264.6427 276.9320 282.4737 444.5711 455.9219 485.4426 571.4770 825.0583 846.4006 856.7525 901.0438 934.2358 957.3959 1023.0779 1057.6855 1122.1733 1151.6077 1203.1220 1240.1094 1323.7000 1337.7147 1417.0741 1444.3014 1458.1637 2983.1632 3020.5655 3063.3404 3075.9215 3094.9363 3167.3451</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="33">3.6332 4.7180 2.5100 6.0020 4.7995 6.9276 12.2272 4.8893 6.6773 2.5284 1.9198 2.4391 9.3265 2.0434 2.3490 3.3942 2.4826 1.6871 1.3189 1.3527 1.3468 1.2441 1.2549 1.2234 1.1000 1.0979 1.0861 1.0626 1.0605 1.0583 1.1007 1.1036 1.1126</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="33">0.0064 0.0791 0.0968 0.2477 0.2169 0.3257 1.4238 0.5988 0.9271 0.4865 0.7700 1.0295 4.0335 0.9775 1.2080 1.8330 1.5310 1.1120 0.9786 1.0570 1.1486 1.1273 1.2955 1.2899 1.3014 1.3494 1.3606 5.5714 5.7007 5.8510 6.1356 6.2283 6.5765</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="33">0.2085 0.3897 4.5553 6.4022 8.8056 8.7998 54.7510 27.2288 2.5790 39.9649 12.6762 25.6481 70.1262 15.6460 22.0756 74.1778 21.5010 6.9742 3.8689 8.4725 3.3037 9.7007 19.3287 3.4197 11.1548 11.2286 1.9147 51.7569 12.9010 1.9700 3.2568 16.2003 0.4729</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="13">16 8 8 8 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1287">0.00 -0.01 0.05 -0.01 -0.08 0.17 0.18 0.04 -0.03 -0.18 0.03 -0.05 0.00 -0.07 0.11 -0.07 0.06 -0.17 0.08 0.05 -0.15 0.16 -0.27 0.11 -0.08 -0.01 0.33 0.00 0.13 -0.35 -0.33 0.08 -0.18 -0.02 0.12 -0.33 0.36 0.08 -0.17 0.01 0.00 0.01 0.00 -0.06 0.13 0.02 0.27 0.08 0.03 -0.27 -0.09 0.00 0.07 -0.16 -0.03 -0.02 -0.15 -0.04 0.02 0.17 0.09 0.26 -0.16 -0.05 -0.01 -0.32 0.00 0.10 -0.31 -0.13 -0.25 -0.22 0.02 -0.13 0.36 -0.16 0.24 0.25 -0.01 -0.02 -0.01 0.05 -0.07 0.11 -0.11 0.07 0.08 -0.10 0.01 -0.05 -0.01 0.03 -0.12 0.09 0.02 0.11 0.12 -0.03 -0.11 -0.13 0.26 -0.11 0.01 -0.06 -0.34 -0.02 -0.09 0.37 0.36 0.17 0.17 0.03 0.14 -0.35 0.36 -0.18 -0.19 0.01 -0.09 -0.10 0.22 -0.16 -0.07 -0.15 0.22 0.07 0.04 0.26 0.06 -0.14 -0.20 0.04 -0.10 0.01 -0.03 0.09 0.03 0.12 -0.10 -0.41 0.04 -0.17 -0.12 0.25 -0.12 0.21 -0.15 -0.24 -0.08 -0.07 0.25 0.04 0.31 -0.06 0.16 0.18 0.02 -0.09 0.08 -0.04 -0.02 -0.14 0.30 0.11 -0.02 0.02 0.07 0.15 -0.22 0.02 -0.16 -0.10 0.01 0.06 -0.06 -0.01 -0.07 -0.24 0.41 -0.15 -0.26 -0.14 -0.48 -0.20 -0.01 0.24 0.09 0.06 0.09 -0.04 0.08 -0.11 -0.07 -0.13 -0.11 0.01 0.06 -0.13 -0.18 -0.11 0.28 0.00 0.06 -0.14 0.40 -0.05 0.05 -0.15 -0.04 0.07 -0.11 0.02 0.11 -0.04 -0.02 -0.09 -0.27 -0.22 0.06 -0.04 0.05 0.20 -0.15 -0.05 0.21 -0.04 0.18 0.15 -0.18 0.13 -0.38 0.28 -0.13 -0.16 0.36 -0.19 -0.06 -0.32 0.07 0.06 -0.06 -0.06 0.32 -0.04 0.17 -0.29 -0.04 0.02 0.04 -0.04 0.13 0.01 -0.24 0.11 -0.01 -0.01 0.00 0.04 -0.23 -0.04 0.07 0.01 -0.08 0.06 0.02 0.22 0.04 -0.32 -0.09 0.06 -0.38 0.17 0.01 0.10 0.17 0.05 0.10 -0.17 -0.09 -0.03 -0.10 0.08 0.00 0.00 -0.13 -0.12 0.15 0.07 -0.23 -0.10 0.05 0.02 -0.14 -0.02 -0.18 0.39 0.07 0.01 0.09 -0.17 -0.13 0.03 -0.23 -0.49 -0.24 -0.01 0.16 0.17 -0.10 0.12 -0.28 -0.07 0.06 0.10 0.04 -0.01 0.36 0.08 -0.01 -0.04 0.05 -0.01 -0.01 -0.06 -0.25 -0.36 -0.17 -0.02 -0.15 -0.03 0.17 -0.07 0.05 -0.15 -0.27 -0.16 -0.05 -0.25 -0.08 -0.21 0.27 -0.04 -0.07 -0.31 -0.07 -0.03 -0.16 -0.13 0.25 -0.21 0.00 0.01 0.11 0.05 0.01 -0.15 -0.03 0.02 -0.05 0.03 -0.01 -0.03 -0.03 -0.06 -0.14 -0.09 0.06 0.08 -0.04 -0.08 0.06 -0.03 0.07 -0.35 -0.09 -0.09 -0.02 0.20 -0.12 -0.09 0.40 0.45 0.32 0.05 0.06 -0.06 0.24 -0.23 0.32 0.07 0.03 0.03 0.02 -0.09 -0.07 -0.03 -0.05 0.01 -0.07 -0.01 -0.01 0.02 0.00 -0.12 0.08 0.11 0.06 0.04 0.07 0.06 -0.01 -0.18 0.46 0.08 -0.05 -0.37 -0.45 0.21 0.27 -0.28 -0.30 0.03 0.00 0.02 -0.12 0.09 -0.10 0.11 0.02 -0.04 -0.01 0.01 0.13 0.06 0.06 0.01 -0.01 0.01 0.06 0.03 -0.07 0.06 -0.10 0.07 -0.08 -0.12 -0.02 -0.14 0.10 -0.09 -0.01 0.41 0.08 0.12 -0.30 -0.42 0.01 -0.49 0.10 -0.05 0.17 0.07 -0.02 0.09 0.08 -0.08 0.35 -0.02 0.28 0.01 0.00 0.09 0.07 0.06 -0.22 0.10 -0.33 -0.24 -0.13 0.32 -0.02 0.04 0.02 -0.13 -0.09 -0.07 -0.10 -0.02 -0.07 0.12 0.00 0.02 -0.02 0.06 0.08 -0.20 -0.47 0.31 0.20 0.18 0.04 -0.01 -0.07 0.09 -0.12 0.18 0.00 0.02 0.02 -0.01 -0.02 -0.04 -0.03 0.00 -0.01 0.01 -0.03 -0.02 0.04 0.11 -0.08 -0.10 -0.04 -0.03 0.10 -0.08 0.17 0.07 0.03 -0.21 -0.11 0.25 -0.01 -0.03 0.05 0.06 -0.14 -0.15 -0.32 0.01 -0.07 0.67 -0.29 0.17 -0.24 -0.09 0.00 -0.01 0.06 0.10 0.02 0.02 -0.04 0.02 -0.07 0.04 0.02 -0.06 0.00 -0.03 -0.01 0.07 0.14 -0.01 -0.19 -0.13 0.05 0.25 0.04 0.00 -0.61 -0.24 0.03 0.15 0.10 -0.12 0.01 -0.13 -0.09 -0.24 0.17 -0.27 0.12 -0.39 -0.06 0.00 -0.05 0.14 -0.11 -0.02 -0.05 -0.08 0.04 -0.15 0.09 0.06 -0.14 0.07 -0.01 0.00 -0.13 -0.05 -0.03 0.15 0.07 0.07 0.60 0.12 0.02 -0.02 -0.03 0.04 -0.40 0.05 0.37 0.31 -0.03 0.03 0.17 0.18 0.02 0.11 -0.01 0.05 0.00 -0.04 0.10 0.02 -0.01 0.00 -0.04 0.03 -0.08 0.04 0.03 -0.08 -0.13 0.08 -0.04 0.14 -0.11 0.04 -0.03 0.10 -0.06 -0.47 -0.33 -0.05 0.14 0.31 0.24 0.39 -0.23 -0.30 -0.13 -0.22 -0.01 -0.03 -0.03 0.04 -0.08 0.12 -0.05 0.00 -0.02 0.04 0.04 0.02 0.03 -0.02 0.02 -0.03 0.01 0.01 -0.03 0.09 -0.04 -0.08 -0.07 0.10 0.07 -0.05 -0.09 -0.06 -0.18 -0.17 -0.09 0.61 0.15 -0.07 -0.17 0.44 -0.02 -0.29 0.24 0.08 -0.01 -0.24 0.10 -0.20 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.02 0.05 0.00 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                     </module>
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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                     </list>
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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               </property>
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                  </list>
               </property>
               <property>
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                     </list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.348</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.282</scalar>
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                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.360867"
                        y3="1.241534"
                        z3="0.628229"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.710896"
                        y3="-0.59378"
                        z3="1.313833"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.788377"
                        y3="0.584914"
                        z3="-1.230094"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.458876"
                        y3="-1.243801"
                        z3="-0.644396"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.727975"
                        y3="-0.714863"
                        z3="0.013518"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.645174"
                        y3="0.838698"
                        z3="0.031872"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.4142"
                        y3="-1.104192"
                        z3="-1.735071"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.124812"
                        y3="-2.240874"
                        z3="-0.326166"/>
                  <atom elementType="H"
                        id="a10"
                        x3="2.619562"
                        y3="-1.032957"
                        z3="-0.556921"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.813076"
                        y3="-1.092664"
                        z3="1.046466"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.418282"
                        y3="1.264967"
                        z3="0.693542"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.750259"
                        y3="1.257533"
                        z3="-0.989071"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">116.0953</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,5,3,4,2,1/E:(4,5)/CRV:4.1,5.1/rA:13SOO1O1CCCHHHHHH/rB:s1;s1;s1;s1;s5;s2s6;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
