<?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-KIMIK2100</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000123475</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="3.5600"
                        y3="0.2690"
                        z3="-0.1921"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.8925"
                        y3="0.4254"
                        z3="-0.2878"/>
                  <atom elementType="N" id="a3" x3="0.8489" y3="0.2239" z3="0.3578"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.3503"
                        y3="-0.7986"
                        z3="0.1909"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.1066"
                        y3="-0.8987"
                        z3="-0.2221"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.2709"
                        y3="0.5469"
                        z3="0.0359"/>
                  <atom elementType="C" id="a7" x3="1.9981" y3="0.2321" z3="0.1174"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.4357"
                        y3="-0.8302"
                        z3="1.2837"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-1.9094"
                        y3="-1.6410"
                        z3="-0.2323"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.1726"
                        y3="-0.8620"
                        z3="-1.3177"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.5145"
                        y3="-1.8586"
                        z3="0.1201"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-3.8472"
                        y3="-0.2574"
                        z3="-0.4314"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.6319"
                        y3="1.5040"
                        z3="-0.3500"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.4131"
                        y3="0.5319"
                        z3="1.1209"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
               </bondArray>
               <formula concise="C 4 H 7 N 1 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">110.1139</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/C4H7NOS/c1-6-3-2-5-4-7/h2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,4,7,3,2,1/CRV:4.2,5.2,7.1/rA:14S1ON2CCCC2HHHHHHH/rB:;;s2;s3s4;s2;s1s3;s4;s4;s5;s5;s6;s6;s6;/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-31401.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=000123475.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000123475</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">32 16 14 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">0 0 2 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 2 3 3 4 4 4 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">7 4 6 5 7 5 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.5927 1.4217 1.4211 1.4654 1.1741 1.5176 1.0966 1.0961 1.0982 1.0977 1.0943 1.0933 1.0944</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="20">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">4 5 2 2 2 5 5 8 3 3 3 4 4 10 2 2 2 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="20">6 7 5 8 9 8 9 9 4 10 11 10 11 11 12 13 14 13 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="20">111.5196 114.8421 109.3456 109.3082 109.703 110.1244 109.5073 108.8388 109.1508 109.8 110.996 109.0858 109.2432 108.5361 110.5313 108.344 110.5294 108.5918 110.1746 108.6049</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A21 A22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">1 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">181.0034</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.4225</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">6 6 6 4 4 4 7 7 7 2 2 2 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="18">4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="18">5 8 9 12 13 14 4 10 11 3 10 11 3 10 11 3 10 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="18">178.0574 -61.3196 57.9483 -61.417 179.7112 60.8246 178.8323 -61.6354 58.3697 60.2885 -59.6849 -178.1801 -59.8354 -179.8088 61.696 -179.4825 60.5441 -57.9512</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">63</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">14</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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= 1830 NPrTT= 8945 LenC2= 1701 LenP2D= 6132.</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= 92 RedAO= T EigKep= 4.50D-03 NBF= 92</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92</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 63</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="36">0.00128 0.00542 0.01271 0.01411 0.01511 0.03949 0.04905 0.05715 0.06103 0.06335 0.10102 0.10610 0.11004 0.11699 0.12938 0.13795 0.14079 0.15959 0.16009 0.16343 0.22082 0.22719 0.24932 0.30698 0.33902 0.33955 0.34163 0.34230 0.34319 0.34515 0.34777 0.39183 0.41519 0.42636 0.52726 1.33699</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.56609825D-05.</array>
                  </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">0.002082 0.000378 0.000717 0.000190</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">-3.187903e-05</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 2 2 3 3 4 4 4 5 5 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">7 4 6 5 7 5 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.6357 1.4566 1.461 1.4268 1.2049 1.5385 1.112 1.1139 1.1073 1.1087 1.1112 1.1008 1.1105</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">-DE/DX =    0.0003|-DE/DX =    0.0005|-DE/DX =    0.0006|-DE/DX =   -0.0011|-DE/DX =   -0.0021|-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 =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="20">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="20">4 5 2 2 2 5 5 8 3 3 3 4 4 10 2 2 2 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="20">2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="20">6 7 5 8 9 8 9 9 4 10 11 10 11 11 12 13 14 13 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="20">112.7855 179.9743 107.3348 111.194 110.872 110.3552 108.4598 108.5906 113.019 109.4961 109.3514 108.2406 108.8477 107.7455 111.6685 106.115 111.4401 109.3344 108.8987 109.3203</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="20">-DE/DX =   -0.0003|-DE/DX =    0.0006|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">3</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">11</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1564</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|-0.0009</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="17">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">6 6 6 4 4 4 7 7 7 2 2 2 8 8 8 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="17">4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="17">5 8 9 12 13 14 4 10 11 3 10 11 3 10 11 3 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="17">-174.7574 -53.9699 66.9472 -61.8535 179.0936 60.1831 -159.4966 -38.7533 79.0884 69.9301 -51.5246 -168.3709 -51.3859 -172.8406 70.3131 -170.2237 68.3216</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-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="3.5600"
                                 y3="0.2690"
                                 z3="-0.1921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.8925"
                                 y3="0.4254"
                                 z3="-0.2878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a3" x3="0.8489" y3="0.2239" z3="0.3578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.3503"
                                 y3="-0.7986"
                                 z3="0.1909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.1066"
                                 y3="-0.8987"
                                 z3="-0.2221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.2709"
                                 y3="0.5469"
                                 z3="0.0359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.9981" y3="0.2321" z3="0.1174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.4357"
                                 y3="-0.8302"
                                 z3="1.2837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.9094"
                                 y3="-1.6410"
                                 z3="-0.2323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.1726"
                                 y3="-0.8620"
                                 z3="-1.3177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.5145"
                                 y3="-1.8586"
                                 z3="0.1201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.8472"
                                 y3="-0.2574"
                                 z3="-0.4314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.6319"
                                 y3="1.5040"
                                 z3="-0.3500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.4131"
                                 y3="0.5319"
                                 z3="1.1209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 7 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">110.1139</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H7NOS/c1-6-3-2-5-4-7/h2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,4,7,3,2,1/CRV:4.2,5.2,7.1/rA:14S1ON2CCCC2HHHHHHH/rB:;;s2;s3s4;s2;s1s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 5.455582 0.000000 2.766674 2.823593 0.000000 5.039594 1.421728 2.431017 0.000000 3.645599 2.398741 1.465443 1.517612 0.000000 6.840351 1.421102 4.144961 2.350128 3.682910 0.000000 1.592697 3.916417 1.174104 3.504216 2.229740 5.279025 0.000000 5.323837 2.062719 2.681010 1.096587 2.156575 2.611775 3.778852 0.000000 5.793449 2.067214 3.381463 1.096051 2.148341 2.590853 4.347338 1.783268 0.000000 3.744411 2.642486 2.108047 2.144555 1.098200 3.959157 2.566908 3.058582 2.473794 0.000000 3.728166 3.343155 2.122529 2.146181 1.097675 4.485841 2.563611 2.492960 2.459030 1.782520 0.000000 7.429736 2.075497 4.786214 2.629575 4.010936 1.094253 5.891377 3.014133 2.389364 4.160512 4.678934 0.000000 7.298875 2.047623 4.713513 3.286372 4.445864 1.093289 5.790776 3.597327 3.587741 4.583516 5.359170 1.776376 0.000000 7.100508 2.075573 4.340718 2.624933 4.029709 1.094381 5.511622 2.406643 2.968797 4.554884 4.705543 1.794735 1.776626 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">10.6065216 0.7170951 0.6904276</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="26">-9.95113 -9.93625 -7.69054 -5.71351 -5.70569 -5.70250 -0.96225 -0.92145 -0.74136 -0.70988 -0.63045 -0.57202 -0.49409 -0.46377 -0.43203 -0.42247 -0.40996 -0.39374 -0.37224 -0.36093 -0.33296 -0.31813 -0.26985 -0.24235 -0.21907 -0.20939</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="61">-0.06709 -0.01434 0.04981 0.06355 0.09018 0.09525 0.12559 0.13655 0.15687 0.16574 0.17800 0.18206 0.19044 0.20328 0.22778 0.23473 0.26089 0.26652 0.29863 0.31169 0.33804 0.34219 0.35683 0.38336 0.39770 0.43643 0.50144 0.51496 0.56116 0.57646 0.61208 0.64576 0.67028 0.72232 0.81893 0.82761 0.84539 0.86930 0.88584 0.94202 0.96529 1.01231 1.02956 1.07742 1.09535 1.13726 1.22154 1.28845 1.38940 1.72620 5.09689 5.10134 5.19037 7.34478 22.44355 22.48954 22.53113 22.60189 31.49243 41.52504 191.57799</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="92">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="92">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="92">-88.08756 -18.76552 -14.03257 -9.98547 -9.95824 -9.95113 -9.93625 -7.69054 -5.71351 -5.70569 -5.70250 -0.96225 -0.92145 -0.74136 -0.70988 -0.63045 -0.57202 -0.49409 -0.46377 -0.43203 -0.42247 -0.40996 -0.39374 -0.37224 -0.36093 -0.33296 -0.31813 -0.26985 -0.24235 -0.21907 -0.20939 -0.06709 -0.01434 0.04981 0.06355 0.09018 0.09525 0.12559 0.13655 0.15687 0.16574 0.17800 0.18206 0.19044 0.20328 0.22778 0.23473 0.26089 0.26652 0.29863 0.31169 0.33804 0.34219 0.35683 0.38336 0.39770 0.43643 0.50144 0.51496 0.56116 0.57646 0.61208 0.64576 0.67028 0.72232 0.81893 0.82761 0.84539 0.86930 0.88584 0.94202 0.96529 1.01231 1.02956 1.07742 1.09535 1.13726 1.22154 1.28845 1.38940 1.72620 5.09689 5.10134 5.19037 7.34478 22.44355 22.48954 22.53113 22.60189 31.49243 41.52504 191.57799</array>
                     <matrix cols="92"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
                             rows="92">0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11461 -0.00187 -0.00004 0.00001 0.00026 0.00285 0.02129 0.01678 0.00386 -0.00335 0.00593 0.00021 -0.00112 -0.00662 -0.00069 0.01867 0.00378 0.00274 0.00021 0.00124 -0.00008 0.00021 -0.00004 0.00005 -0.00049 -0.00005 -0.00973 -0.00747 0.00106 0.00453 -0.00222 0.00364 -0.00039 0.00104 -0.00027 -0.00063 -0.00217 -0.00060 -0.00170 -0.00498 -0.00366 -0.00065 -0.00939 0.00501 0.00074 -0.00628 -0.00050 0.00224 -0.00264 -0.00469 0.01006 0.00734 0.00180 -0.00051 0.00790 -0.00719 -0.00092 0.00525 -0.02111 0.00489 -0.00146 0.00347 -0.00234 -0.00316 0.00194 0.00140 -0.00173 -0.00216 -0.00036 0.00071 -0.00054 0.00545 0.00247 0.00021 -0.00033 0.00002 0.00427 0.10867 -0.00166 0.00044 0.00003 -0.00027 -0.00075 -0.00005 -1.52044 0.67075 0.00000 0.00002 0.00003 0.00001 0.00000 0.00000 -0.32337 -0.00535 -0.00012 0.00002 0.00075 0.00835 0.06370 0.05030 0.01159 -0.01008 0.01787 0.00065 -0.00336 -0.01995 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-0.00006 -0.00871 -0.03454 -0.04922 -0.17499 -0.05667 -0.00494 0.03554 -0.00170</matrix>
                     <list dictRef="x:label">
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                        <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">14  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="92">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92</array>
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                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="92">0.74106 1.22734 0.97756 1.00902 1.08843 0.82323 1.79084 1.80198 1.80344 0.21331 0.21061 0.21034 0.58950 0.73954 0.75964 0.27996 0.77668 0.79298 1.13229 0.85947 0.94122 0.88947 1.02506 1.11753 1.30633 0.20968 0.31020 0.45407 1.15953 0.83052 0.88286 0.60572 1.01635 0.98372 1.01300 -0.06169 0.16387 0.24525 1.17434 0.81417 0.74919 0.57786 0.89037 0.79176 0.93883 0.06212 0.07656 0.17677 1.17429 0.81416 0.74007 0.64826 0.87758 0.83923 0.93912 0.06432 0.12997 0.19825 1.17430 0.81433 0.75127 0.64339 0.73526 0.97460 0.95572 0.05766 0.21362 0.18624 1.17456 0.81382 0.81872 0.51284 1.00995 0.76838 0.80168 0.06296 0.22571 0.22655 0.51929 0.27645 0.52102 0.28839 0.51324 0.23639 0.51447 0.25606 0.51989 0.28103 0.51721 0.24266 0.51923 0.27599</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.1688 -2.6370 0.1978</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1272</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-49.0895 -47.8159 -49.4272</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.4832 -1.3966 0.5344</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.3119 0.9616 -0.6497 -0.4832 -1.3966 0.5344</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-107.2031 -2.5929 4.2999 -22.1907 2.1196 2.9437 -20.7191 -1.3855 0.8190 0.0855</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1844.2027 -154.9656 -83.2847 -38.4716 17.9661 -22.5021 -0.8674 16.2264 1.5739 -331.9372 -331.9640 -41.5065 4.2403 10.9977 -6.0451</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="3.065044"
                                 y3="1.473992"
                                 z3="0.621238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.842538"
                                 y3="0.243396"
                                 z3="-0.493169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.034892"
                                 y3="-0.373566"
                                 z3="-0.109408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.352308"
                                 y3="-0.967293"
                                 z3="0.151513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.012913"
                                 y3="-1.299636"
                                 z3="-0.475055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.083058"
                                 y3="0.73757"
                                 z3="0.09973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.898243"
                                 y3="0.408346"
                                 z3="0.198949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.249531"
                                 y3="-0.824665"
                                 z3="1.24957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.042304"
                                 y3="-1.822125"
                                 z3="-0.032495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.103407"
                                 y3="-1.305867"
                                 z3="-1.576236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.312255"
                                 y3="-2.31999"
                                 z3="-0.161082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.908311"
                                 y3="0.000363"
                                 z3="-0.001437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.342504"
                                 y3="1.653233"
                                 z3="-0.453391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.949686"
                                 y3="0.982941"
                                 z3="1.174572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 7 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">110.1139</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H7NOS/c1-6-3-2-5-4-7/h2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,4,7,3,2,1/CRV:4.2,5.2,7.1/rA:14S1ON2CCCC2HHHHHHH/rB:;;s2;s3s4;s2;s1s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 5.180794 0.000000 2.840569 2.967747 0.000000 5.068877 1.456608 2.473725 0.000000 4.267361 2.413291 1.426795 1.538463 0.000000 6.213971 1.461036 4.270348 2.429965 3.750416 0.000000 1.635651 3.807844 1.204925 3.529974 2.631720 4.993155 0.000000 4.928913 2.128274 2.696090 1.112041 2.189451 2.669181 3.540142 0.000000 6.113653 2.125677 3.401966 1.113863 2.166280 2.766349 4.533925 1.807514 0.000000 4.753481 2.568624 2.077617 2.158589 1.107325 3.982815 3.177484 3.087124 2.531597 0.000000 4.752281 3.365169 2.076882 2.167551 1.108742 4.576554 3.176287 2.581688 2.410052 1.789939 0.000000 7.154508 2.137354 4.958502 2.737317 4.158162 1.111194 5.824318 3.052016 2.608526 4.320130 4.818994 0.000000 6.499509 2.058912 4.836097 3.345735 4.469757 1.100770 5.425930 3.663412 3.734406 4.528665 5.406405 1.804545 0.000000 6.060056 2.134025 4.400634 2.720602 4.087593 1.110531 4.978395 2.482658 3.185709 4.572405 4.830485 1.807600 1.803847 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.6451887 0.8085654 0.7115723</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= 14 MxSgA2= 14.</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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= 1830 NPrTT= 8945 LenC2= 1711 LenP2D= 6111.</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= 92 RedAO= T EigKep= 3.17D-03 NBF= 92</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92</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= 88 88 88 88 88 MxSgAt= 14 MxSgA2= 14.</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">-684.034932854602</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-683.942843708115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.092089146487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.114162552672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.171318844557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.137015674855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022853122183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.149041128000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012025453145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.149979563395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000938435395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.150016103354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036539959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.150019272346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003168992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.150020529218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001256873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.150014868811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005660407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.150014861273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000007538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.150014775581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000085692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.150014914202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000138621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.150014917677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.150014917818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.150014917820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-684.150014918</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.824677818295e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.275884207654e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.785741762831e+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=10113381.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       45258 IEndB=       45258 NGot=  2818572288 MDV=  2809374250</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2809374250 LenY=  2809365345</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=   4278 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">-1.24670852e+00 -1.03745676e+00 7.78158579e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="14">16 8 7 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024904188 0.001970679 -0.004229945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015142745 0.016807434 -0.016275110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.097553363 -0.013419630 0.015295003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005829949 -0.008850609 0.002239826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036934378 -0.003634791 0.000153991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010301465 0.007300534 -0.000080545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.114703757 0.023683332 -0.009021409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000467370 -0.003378261 0.011104595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005023163 -0.011891930 -0.002984455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000488030 0.000673176 -0.005045793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002722338 -0.004531226 0.002525082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009230768 -0.008410159 -0.002199460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000076986 0.005098364 -0.002402484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005138254 -0.001416912 0.010920703</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.114703757</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.025594792</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">-684.181050716798</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.181197938838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000147222040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.181135360220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000062578618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.181207152563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071792344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.181209772034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002619471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.181161481867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000048290168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.181161502530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.181161487617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000014913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.181161543708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.181161548166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.181161548702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.181161548708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.181161548705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-684.181161549</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.817883285982e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.261190916845e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.717177054985e+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=10113381.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       45258 IEndB=       45258 NGot=  2818572288 MDV=  2809374250</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2809374250 LenY=  2809365345</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=   4278 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="92">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92</array>
                     <array dataType="xsd:string" dictRef="x:label" size="92">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="92">-88.065841 -18.776613 -14.038806 -9.993040 -9.976990 -9.967853 -9.946582 -7.667472 -5.691666 -5.680714 -5.680583 -0.949134 -0.883374 -0.745854 -0.691471 -0.643866 -0.590165 -0.504038 -0.464988 -0.436139 -0.418111 -0.406507 -0.378043 -0.372870 -0.362526 -0.330441 -0.327293 -0.280239 -0.219594 -0.207385 -0.205771 -0.018859 -0.016360 0.036094 0.044508 0.070311 0.088309 0.101645 0.124972 0.148846 0.153656 0.160833 0.172548 0.181585 0.184697 0.218802 0.222291 0.240002 0.253547 0.283331 0.294791 0.314342 0.333127 0.353617 0.372502 0.389392 0.415893 0.447474 0.539504 0.585282 0.589437 0.662839 0.684801 0.706981 0.758950 0.810948 0.835173 0.849488 0.865413 0.908200 0.926549 0.960893 0.996763 1.043795 1.074590 1.102969 1.129631 1.180542 1.245770 1.393560 1.675820 5.120759 5.120912 5.193729 7.334581 22.390373 22.456000 22.512512 22.568158 31.468447 41.500527 191.559745</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="92">121.096235 29.118461 22.043200 15.955001 15.958668 15.959270 15.958926 18.391628 17.448964 17.467755 17.467925 2.471661 2.169312 1.748882 2.184737 1.721205 1.638733 1.419242 1.308037 1.242326 1.271829 1.303967 1.888017 1.665068 1.223039 1.351033 1.436544 2.100995 2.144745 1.862325 1.876434 1.942687 1.921901 2.158301 2.097834 1.255269 1.428759 1.329608 1.401247 1.506992 1.476725 1.091557 1.431753 1.120763 1.408439 1.277172 1.054906 1.697005 1.140024 1.527259 1.700726 1.976665 2.262605 1.841396 1.928322 1.796307 1.547709 2.050467 2.846211 2.660533 2.662238 2.575138 2.249199 2.317752 2.959377 2.775479 3.957094 3.502567 3.000746 2.891002 2.849791 2.570975 2.528757 2.621911 2.627594 2.568783 2.867393 2.523246 3.261239 3.397348 5.142826 13.848946 13.848755 13.933919 29.687990 57.403492 57.400741 57.396656 57.380894 80.069179 105.848488 495.069934</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.817883285982D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT372.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-27T09:14:39.000+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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">S O N C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.164550 -0.245314 0.160875 -0.251981 -0.425250 -0.506376 -0.415178 0.204256 0.190590 0.250365 0.229477 0.199079 0.240130 0.204778</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="26">-9.96785 -9.94658 -7.66747 -5.69167 -5.68071 -5.68058 -0.94913 -0.88337 -0.74585 -0.69147 -0.64387 -0.59017 -0.50404 -0.46499 -0.43614 -0.41811 -0.40651 -0.37804 -0.37287 -0.36253 -0.33044 -0.32729 -0.28024 -0.21959 -0.20739 -0.20577</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="61">-0.01886 -0.01636 0.03609 0.04451 0.07031 0.08831 0.10165 0.12497 0.14885 0.15366 0.16083 0.17255 0.18159 0.18470 0.21880 0.22229 0.24000 0.25355 0.28333 0.29479 0.31434 0.33313 0.35362 0.37250 0.38939 0.41589 0.44747 0.53950 0.58528 0.58944 0.66284 0.68480 0.70698 0.75895 0.81095 0.83517 0.84949 0.86541 0.90820 0.92655 0.96089 0.99676 1.04380 1.07459 1.10297 1.12963 1.18054 1.24577 1.39356 1.67582 5.12076 5.12091 5.19373 7.33458 22.39037 22.45600 22.51251 22.56816 31.46845 41.50053 191.55974</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="92">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="92">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">S O N C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.098844 -0.269194 0.254410 -0.220902 -0.392589 -0.494620 -0.514310 0.204717 0.201301 0.254757 0.225913 0.202215 0.241144 0.208314</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.69278676e+00 -1.29875728e+00 1.10244630e-01</array>
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               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.3026 -3.3011 0.2802</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4303</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-51.4992 -47.1650 -49.8542</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.0838 -3.9763 0.4295</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.9931 2.3411 -0.3481 -4.0838 -3.9763 0.4295</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-94.4044 -40.2065 -16.2942 -23.6401 -14.9550 -5.5558 -15.7457 -12.7203 -7.3331 -1.4467</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1566.1496 -378.6186 -120.6843 -188.9610 -90.9399 -162.5134 -48.9018 -86.4245 -46.3373 -318.1003 -293.0977 -85.3868 -17.9824 -22.8462 -54.6024</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-684.1811615</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.532E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.949E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.4817957,1.7405747,-0.2587791,-3.036203,-2.9563157,0.3193298</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C4H7N1O1S1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.6927868 -1.2987573 0.1102446</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="3.06504353"
                        y3="1.47399249"
                        z3="0.62123805">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000406450 -0.000072283 0.000056440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000495553 0.000260401 -0.000648603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.001807462 -0.000594862 0.000473015</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000112733 -0.000580308 0.000265278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000330639 0.001052801 0.000296946</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000758290 0.000240307 0.000407452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.002615470 -0.000438728 -0.000699471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000022319 0.000055789 -0.000063690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000015394 0.000032472 0.000063888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000003374 0.000142965 -0.000053504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000005517 0.000036524 -0.000035758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000080891 -0.000029630 0.000001873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000086955 -0.000067056 -0.000021705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000055042 -0.000038391 -0.000042160</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.84253811"
                        y3="0.24339593"
                        z3="-0.49316907"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.03489215"
                        y3="-0.37356627"
                        z3="-0.10940839"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.35230839"
                        y3="-0.96729268"
                        z3="0.15151317"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.01291301"
                        y3="-1.29963575"
                        z3="-0.47505469"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.08305803"
                        y3="0.73756979"
                        z3="0.09973017"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.89824303"
                        y3="0.40834571"
                        z3="0.1989491"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.24953128"
                        y3="-0.82466475"
                        z3="1.24957026"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.04230385"
                        y3="-1.82212466"
                        z3="-0.03249483"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.1034065"
                        y3="-1.3058668"
                        z3="-1.57623579"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.31225515"
                        y3="-2.31999028"
                        z3="-0.16108184"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-3.90831118"
                        y3="0.00036313"
                        z3="-0.0014371"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.34250351"
                        y3="1.65323343"
                        z3="-0.45339116"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.949686"
                        y3="0.98294071"
                        z3="1.17457212"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">110.1139</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H7NOS/c1-6-3-2-5-4-7/h2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,4,7,3,2,1/CRV:4.2,5.2,7.1/rA:14S1ON2CCCC2HHHHHHH/rB:;;s2;s3s4;s2;s1s3;s4;s4;s5;s5;s6;s6;s6;/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-KIMIK2156</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000123475</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Aug-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">36</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C4H7NOS)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="3.06504"
                        y3="1.47399"
                        z3="0.62124"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.84254"
                        y3="0.2434"
                        z3="-0.49317"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.03489"
                        y3="-0.37357"
                        z3="-0.10941"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.35231"
                        y3="-0.96729"
                        z3="0.15151"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.01291"
                        y3="-1.29964"
                        z3="-0.47506"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.08306"
                        y3="0.73757"
                        z3="0.09973"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.89824"
                        y3="0.40835"
                        z3="0.19895"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-1.24953"
                        y3="-0.82467"
                        z3="1.24957"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.0423"
                        y3="-1.82213"
                        z3="-0.0325"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.10341"
                        y3="-1.30587"
                        z3="-1.57624"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.31226"
                        y3="-2.31999"
                        z3="-0.16108"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-3.90831"
                        y3="0.00036"
                        z3="-0.00144"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.3425"
                        y3="1.65323"
                        z3="-0.45339"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.94969"
                        y3="0.98294"
                        z3="1.17457"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
               </bondArray>
               <formula concise="C 4 H 7 N 1 O 1 S 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">110.1139</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/C4H7NOS/c1-6-3-2-5-4-7/h2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,4,7,3,2,1/CRV:4.2,5.2,7.1/rA:14S1ON2CCCC2HHHHHHH/rB:;;s2;s3s4;s2;s1s3;s4;s4;s5;s5;s6;s6;s6;/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-16230.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=000123475-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000123475</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">32 16 14 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">0 0 2 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.002621 0.000596 0.141958 0.044011</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">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.511331e-04</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">323.5037176980</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">92</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">92</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">31</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">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">14</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">14</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="3.065044"
                                 y3="1.473992"
                                 z3="0.621238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.842538"
                                 y3="0.243396"
                                 z3="-0.493169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.034892"
                                 y3="-0.373566"
                                 z3="-0.109408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.352308"
                                 y3="-0.967293"
                                 z3="0.151513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.012913"
                                 y3="-1.299636"
                                 z3="-0.475055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.083058"
                                 y3="0.73757"
                                 z3="0.09973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.898243"
                                 y3="0.408346"
                                 z3="0.198949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-1.249531"
                                 y3="-0.824665"
                                 z3="1.24957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-2.042304"
                                 y3="-1.822125"
                                 z3="-0.032495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.103407"
                                 y3="-1.305867"
                                 z3="-1.576236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.312255"
                                 y3="-2.31999"
                                 z3="-0.161082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-3.908311"
                                 y3="0.000363"
                                 z3="-0.001437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.342504"
                                 y3="1.653233"
                                 z3="-0.453391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.949686"
                                 y3="0.982941"
                                 z3="1.174572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 7 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">110.1139</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H7NOS/c1-6-3-2-5-4-7/h2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,4,7,3,2,1/CRV:4.2,5.2,7.1/rA:14S1ON2CCCC2HHHHHHH/rB:;;s2;s3s4;s2;s1s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 5.180794 0.000000 2.840569 2.967746 0.000000 5.068877 1.456608 2.473725 0.000000 4.267362 2.413291 1.426795 1.538463 0.000000 6.213972 1.461036 4.270348 2.429966 3.750416 0.000000 1.635651 3.807844 1.204925 3.529974 2.631721 4.993155 0.000000 4.928913 2.128274 2.696090 1.112041 2.189451 2.669182 3.540141 0.000000 6.113653 2.125677 3.401966 1.113863 2.166280 2.766350 4.533925 1.807514 0.000000 4.753482 2.568623 2.077617 2.158588 1.107325 3.982815 3.177485 3.087124 2.531596 0.000000 4.752281 3.365169 2.076882 2.167550 1.108741 4.576554 3.176287 2.581688 2.410052 1.789939 0.000000 7.154508 2.137354 4.958501 2.737317 4.158162 1.111194 5.824317 3.052016 2.608526 4.320130 4.818994 0.000000 6.499510 2.058912 4.836097 3.345735 4.469757 1.100770 5.425930 3.663412 3.734406 4.528665 5.406404 1.804544 0.000000 6.060057 2.134025 4.400634 2.720603 4.087593 1.110532 4.978395 2.482658 3.185710 4.572405 4.830485 1.807600 1.803846 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C4H7NOS</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="-3.106078"
                                 y3="-0.629535"
                                 z3="0.050434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.044635"
                                 y3="-0.404495"
                                 z3="-0.459603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.648001"
                                 y3="0.787203"
                                 z3="-0.089357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.76757"
                                 y3="0.708678"
                                 z3="0.438055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.588269"
                                 y3="1.496133"
                                 z3="-0.158628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.070891"
                                 y3="-1.306618"
                                 z3="0.057698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.69223"
                                 y3="0.188826"
                                 z3="-0.031253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.514862"
                                 y3="0.348327"
                                 z3="1.45929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="2.646328"
                                 y3="1.38944"
                                 z3="0.50904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.824122"
                                 y3="1.725305"
                                 z3="-1.215994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.490383"
                                 y3="2.45909"
                                 z3="0.382148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="4.045363"
                                 y3="-0.788477"
                                 z3="0.186873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.179851"
                                 y3="-2.106571"
                                 z3="-0.690565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="2.768276"
                                 y3="-1.751126"
                                 z3="1.029355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                        </bondArray>
                        <formula concise="C 4 H 7 N 1 O 1 S 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">110.1139</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C4H7NOS/c1-6-3-2-5-4-7/h2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,4,7,3,2,1/CRV:4.2,5.2,7.1/rA:14S1ON2CCCC2HHHHHHH/rB:;;s2;s3s4;s2;s1s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.6451892 0.8085653 0.7115722</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= 1830 NPrTT= 8945 LenC2= 1711 LenP2D= 6111.</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= 92 RedAO= T EigKep= 3.17D-03 NBF= 92</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92</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= 14 MxSgA2= 14.</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">-684.109005174977</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.101697741831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007307433146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.125078918883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023381177052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.096610340824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.028468578059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.179179966054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082569625229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.181026119955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001846153901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.181189488008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000163368053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.181196623765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007135757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.181151786373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000044837392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.181151164539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000621834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.181151944582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000780043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.181151926876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000017706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.181151992056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.181151993052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.181151993090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.181151993086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-684.181151993</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.817883298384e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.261190879812e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.717176802822e+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=10113901.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       45778 IEndB=       45778 NGot=  2818572288 MDV=  2809373730</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2809373730 LenY=  2809364825</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=   4278 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=    14.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     15 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=11111111111111</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= 2818572052 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=10089105.</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= 4278 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 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 0 Test12= 4.20D-15 2.22D-09 XBig12= 2.12D+02 9.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 42 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 1 Test12= 4.20D-15 2.22D-09 XBig12= 1.65D+02 2.10D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 2 Test12= 4.20D-15 2.22D-09 XBig12= 9.51D-01 2.13D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 3 Test12= 4.20D-15 2.22D-09 XBig12= 1.84D-03 9.44D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 4 Test12= 4.20D-15 2.22D-09 XBig12= 3.06D-07 7.55D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 4.20D-15 2.22D-09 XBig12= 1.90D-11 8.73D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 4.20D-15 2.22D-09 XBig12= 2.20D-15 1.56D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 196 with 45 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 69.55 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">104.029 21.005 62.342 -1.513 -0.180 42.288</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">204.289 75.626 113.659 -6.706 -2.001 64.650</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">PT161.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-27T09:15:09.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="31">-88.06585 -18.77661 -14.03880 -9.99304 -9.97699 -9.96785 -9.94658 -7.66747 -5.69167 -5.68072 -5.68059 -0.94913 -0.88337 -0.74585 -0.69147 -0.64387 -0.59016 -0.50404 -0.46499 -0.43614 -0.41811 -0.40651 -0.37804 -0.37287 -0.36253 -0.33044 -0.32729 -0.28024 -0.21959 -0.20739 -0.20577</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="61">-0.01886 -0.01636 0.03609 0.04451 0.07031 0.08831 0.10164 0.12497 0.14884 0.15365 0.16082 0.17255 0.18159 0.18470 0.21878 0.22230 0.24001 0.25355 0.28330 0.29478 0.31436 0.33313 0.35362 0.37250 0.38938 0.41584 0.44748 0.53950 0.58529 0.58944 0.66282 0.68480 0.70704 0.75895 0.81097 0.83518 0.84951 0.86541 0.90822 0.92656 0.96089 0.99677 1.04380 1.07458 1.10296 1.12964 1.18053 1.24577 1.39357 1.67581 5.12081 5.12089 5.19371 7.33457 22.39037 22.45600 22.51251 22.56816 31.46845 41.50053 191.55974</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="14">S O N C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="14">0.098875 -0.269179 0.254448 -0.220929 -0.392623 -0.494604 -0.514373 0.204744 0.201296 0.254773 0.225927 0.202190 0.241145 0.208311</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 N C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="7">0.098875 -0.269179 0.254448 0.185111 0.088077 0.157041 -0.514373</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.91630474e+00 7.89103758e-01 5.19367793e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.04028811e+02 2.10053425e+01 6.23418783e+01 -1.51348705e+00 -1.80273502e-01 4.22883421e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">0.0014 0.0019 0.0026 3.1227 10.0808 11.3614 23.0833 46.7014 79.5023</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="36">A|A|A|A|A|A|A|A|A|A|A|A|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="36">20.8584 46.6242 79.4358 138.3088 218.0193 254.5891 323.3339 396.3214 402.2082 502.4568 612.8221 793.8365 937.6200 977.1637 1067.2090 1091.0200 1118.0594 1133.1503 1160.0048 1210.2059 1275.6235 1349.8463 1372.2100 1439.3928 1452.5938 1460.6444 1465.2089 1482.4888 2215.1768 2920.1735 2932.2728 2972.9299 2985.3760 3005.7077 3034.3391 3111.2577</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="36">6.3931 3.2204 3.4719 2.7659 1.3825 2.1696 3.1398 12.2886 11.1458 2.9455 4.5127 2.6524 2.2129 2.9166 2.3177 3.1798 1.4669 3.5854 1.4584 1.1539 1.1180 1.2969 1.3071 1.1408 1.0852 1.0511 1.0635 1.0743 12.2411 1.0524 1.0384 1.0790 1.0836 1.1029 1.1019 1.0973</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="36">0.0016 0.0041 0.0129 0.0312 0.0387 0.0829 0.1934 1.1372 1.0623 0.4381 0.9985 0.9848 1.1462 1.6408 1.5553 2.2300 1.0804 2.7125 1.1562 0.9957 1.0719 1.3923 1.4501 1.3926 1.3491 1.3213 1.3452 1.3911 35.3906 5.2874 5.2607 5.6190 5.6901 5.8705 5.9776 6.2579</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="36">0.2109 6.4532 4.8993 2.1153 4.8989 7.7259 2.1801 0.1597 0.6307 15.2743 22.9540 8.8136 5.1695 23.1687 39.8664 57.6357 7.4156 4.0646 10.5030 2.6871 2.8263 49.8043 14.1354 0.6017 27.3447 15.2199 17.5428 5.9034 906.1553 50.8289 99.3456 14.4881 114.9987 63.4592 19.2256 24.4984</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="14">16 8 7 6 6 6 6 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1512">-0.21 0.14 -0.01 0.17 0.00 0.00 0.03 -0.27 0.03 0.04 -0.03 0.00 -0.04 -0.16 0.00 0.33 0.16 -0.02 -0.09 -0.07 0.01 0.08 -0.06 0.00 -0.03 0.06 0.01 -0.07 -0.15 0.00 -0.12 -0.16 -0.01 0.25 0.31 -0.07 0.42 0.17 -0.02 0.43 0.13 -0.01 0.00 0.01 0.10 0.12 0.10 -0.05 -0.01 -0.01 -0.29 -0.09 -0.08 0.11 0.00 0.00 0.03 -0.02 -0.02 0.01 0.00 0.00 -0.08 -0.28 -0.29 -0.01 -0.12 -0.08 0.42 0.18 0.16 0.11 -0.10 -0.08 0.16 -0.05 -0.06 0.38 0.16 0.14 -0.14 -0.28 -0.24 -0.17 -0.04 0.01 -0.02 0.16 0.16 -0.12 0.05 -0.14 0.13 0.09 0.12 -0.08 -0.03 -0.01 -0.01 -0.18 -0.10 0.09 0.01 -0.06 0.05 0.17 0.08 -0.08 0.03 0.20 -0.11 -0.14 -0.02 -0.04 -0.08 0.00 -0.03 -0.11 -0.32 0.45 -0.11 -0.04 0.03 -0.57 -0.15 -0.05 0.00 -0.03 -0.02 0.11 -0.02 -0.07 -0.12 0.19 0.15 -0.06 -0.10 -0.02 0.01 -0.05 -0.10 0.08 0.00 0.04 -0.06 0.08 0.05 -0.18 -0.17 -0.08 -0.07 -0.10 0.14 -0.02 -0.30 -0.16 0.20 0.08 -0.29 -0.02 0.10 0.44 0.41 0.17 -0.10 -0.14 -0.24 -0.14 -0.01 -0.02 0.00 0.11 0.05 -0.05 -0.05 0.05 0.00 -0.01 -0.03 0.02 0.00 -0.01 0.01 0.01 -0.03 0.02 -0.03 0.03 0.00 -0.07 -0.13 -0.03 -0.05 0.01 0.14 0.01 -0.02 0.01 0.03 -0.01 0.01 0.18 -0.24 -0.45 -0.41 -0.35 0.29 0.16 0.41 0.27 0.00 0.01 0.00 0.00 0.10 0.11 0.03 -0.03 0.04 -0.04 0.06 0.15 0.03 -0.05 -0.14 -0.03 -0.04 -0.13 0.02 -0.03 0.00 -0.19 0.06 0.11 -0.05 0.05 0.26 0.12 -0.46 -0.21 0.00 0.14 -0.50 0.05 -0.17 -0.21 -0.22 0.04 -0.25 0.07 -0.15 -0.15 -0.05 -0.06 0.02 0.09 -0.02 0.14 -0.10 0.09 -0.08 0.14 0.12 -0.01 -0.02 0.02 0.05 0.08 -0.16 -0.06 -0.12 0.10 -0.07 0.39 0.32 0.12 0.07 0.26 -0.34 -0.03 0.13 0.07 -0.02 -0.03 0.13 0.13 -0.26 0.00 -0.01 0.02 -0.27 0.10 -0.38 -0.16 -0.02 0.04 0.15 -0.01 0.01 -0.02 -0.04 0.10 0.32 0.02 -0.01 0.02 0.01 0.00 0.07 -0.01 0.02 0.01 0.09 -0.24 -0.86 0.06 -0.04 0.01 0.03 -0.03 0.00 -0.07 -0.08 0.04 0.11 0.03 0.02 -0.02 0.04 0.01 0.01 0.00 0.04 -0.02 0.05 0.02 -0.10 0.10 -0.04 0.06 -0.01 0.05 -0.20 0.32 -0.12 0.01 0.04 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0.43 -0.29 0.55 -0.29 0.19 -0.09 -0.24 -0.05 0.03 -0.08 0.11 -0.01 0.08 -0.02 0.04 0.01 0.05 0.02 0.00 0.00 0.00 -0.14 0.07 -0.11 -0.01 0.04 0.02 -0.02 0.17 0.06 0.10 -0.19 -0.07 0.13 -0.13 0.05 0.01 0.01 0.00 -0.32 0.22 0.00 -0.09 0.23 0.22 0.00 0.36 0.04 0.09 -0.44 0.40 0.02 0.04 0.03 0.20 -0.17 0.10 0.04 -0.01 0.06 -0.01 0.00 0.00 0.09 -0.11 -0.02 0.02 0.02 0.04 -0.03 0.00 0.20 -0.03 0.01 -0.15 -0.08 0.06 -0.11 0.02 0.01 0.00 0.24 0.25 0.36 -0.03 0.04 -0.29 0.06 0.42 -0.04 -0.16 -0.19 0.22 -0.10 0.07 0.10 0.19 -0.20 0.20 -0.22 0.27 -0.05 0.02 0.01 0.00 -0.13 0.19 0.01 -0.04 -0.04 0.02 0.03 -0.24 0.04 -0.01 0.11 -0.13 0.17 -0.05 0.05 -0.05 -0.03 0.01 0.40 0.06 0.25 0.11 -0.26 -0.39 0.00 0.20 -0.10 0.00 -0.01 0.08 0.26 -0.29 0.20 -0.16 -0.05 0.01 -0.28 0.08 -0.05 -0.01 -0.01 0.00 0.02 0.07 -0.02 0.03 0.02 0.01 0.02 -0.07 0.02 -0.06 0.01 -0.05 -0.07 -0.09 0.06 0.04 0.02 0.00 0.20 -0.10 0.05 -0.04 0.05 -0.07 -0.03 0.09 -0.03 -0.08 -0.03 0.02 -0.33 0.48 -0.32 0.22 0.10 -0.09 0.54 -0.22 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               <property>
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            </module>
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                        id="a4"
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                        z3="0.09973"/>
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                        z3="0.198949"/>
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                        x3="0.312255"
                        y3="-2.31999"
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                        id="a12"
                        x3="-3.908311"
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                        id="a13"
                        x3="-3.342504"
                        y3="1.653233"
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                        id="a14"
                        x3="-2.949686"
                        y3="0.982941"
                        z3="1.174572"/>
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               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
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                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">110.1139</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C4H7NOS/c1-6-3-2-5-4-7/h2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,5,4,7,3,2,1/CRV:4.2,5.2,7.1/rA:14S1ON2CCCC2HHHHHHH/rB:;;s2;s3s4;s2;s1s3;s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
