<?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-KIMIK2133</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078495</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-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="0.1696"
                        y3="1.8149"
                        z3="-0.3220"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.6517"
                        y3="-0.4234"
                        z3="-0.2207"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-2.3317"
                        y3="-0.5715"
                        z3="-0.7602"/>
                  <atom elementType="C" id="a4" x3="0.0469" y3="0.2290" z3="0.5943"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.8917"
                        y3="-0.8736"
                        z3="-0.0640"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.4282"
                        y3="-0.1754"
                        z3="0.7726"/>
                  <atom elementType="H" id="a7" x3="0.4514" y3="0.4265" z3="1.5950"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.5320"
                        y3="-1.1161"
                        z3="-1.0690"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.8354"
                        y3="-1.7905"
                        z3="0.5327"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.4799"
                        y3="-1.0637"
                        z3="1.4123"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.9789"
                        y3="0.6165"
                        z3="1.2933"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.3740"
                        y3="1.3735"
                        z3="-1.4659"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.0519"
                        y3="-1.5717"
                        z3="-0.7862"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.4989"
                        y3="-0.8751"
                        z3="-0.1737"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
               </bondArray>
               <formula concise="C 3 H 8 S 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">132.2271</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/C3H8S3/c4-1-3(6)2-5/h3-6H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/rA:14SSSCCCHHHHHHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;s6;s1;s2;s3;/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-21355.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=000078495.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000078495</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 32 32 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">0 0 0 0 0 0 1 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 1 2 2 3 3 4 4 4 5 5 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">4 12 5 13 6 14 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.8357 1.3412 1.8234 1.3411 1.8228 1.3411 1.5371 1.5399 1.0973 1.0946 1.0954 1.0959 1.0961</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="21">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">4 5 6 1 1 1 5 5 6 2 2 2 4 4 8 3 3 3 4 4 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">1 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="21">12 13 14 5 6 7 6 7 7 4 8 9 8 9 9 4 10 11 10 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="21">96.5639 96.4806 96.4788 111.666 110.4083 105.9671 112.8104 108.4862 107.1456 112.9658 107.036 107.643 111.8087 109.8087 107.3256 115.754 106.9377 107.9039 109.005 110.2759 106.5355</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">12 12 12 13 13 13 14 14 14 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">4 4 4 5 5 5 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="27">5 6 7 4 8 9 4 10 11 2 8 9 2 8 9 2 8 9 3 10 11 3 10 11 3 10 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="27">62.8863 -63.4766 -179.1742 179.1053 -57.4001 57.706 179.0167 57.3565 -56.9138 57.1014 -63.7153 177.2682 -177.86 61.3233 -57.6931 -59.3166 179.8666 60.8502 65.4749 -173.9764 -57.3517 -60.245 60.3037 176.9284 -179.5678 -59.019 57.6057</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">71</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= 2080 NPrTT= 9192 LenC2= 1936 LenP2D= 6241.</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= 100 RedAO= T EigKep= 6.36D-03 NBF= 100</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 13 out of a maximum of 71</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">0.00103 0.00281 0.00358 0.00540 0.01038 0.03793 0.04363 0.04805 0.04991 0.05266 0.05694 0.07391 0.10793 0.11698 0.13795 0.14073 0.14938 0.16038 0.16255 0.18198 0.18803 0.21902 0.22867 0.23454 0.23799 0.24490 0.25291 0.26338 0.26471 0.29686 0.31413 0.34042 0.34183 0.34219 0.34285 0.34574</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.73569608D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00177018 0.00000346 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000394 0.00000010 0.00000010</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="61">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="61">3.60521 2.62206 3.59500 2.62517 3.58441 2.62029 2.89879 2.91419 2.09151 2.08368 2.08735 2.08814 2.08079 1.66122 1.65623 1.66370 1.95971 1.94992 1.78522 1.96822 1.90394 1.88590 1.92303 1.91058 1.88341 1.93574 1.90495 1.90527 2.00983 1.81889 1.88214 1.92592 1.92439 1.89737 0.88002 -1.35128 2.91863 2.72474 -1.42524 0.64641 -1.31037 2.86074 0.84638 0.98766 -1.13063 3.05280 -3.07397 1.09093 -1.00883 -0.97851 -3.09679 1.08664 1.13681 -3.09365 -0.99741 -1.08992 0.96281 3.05905 3.08746 -1.14300 0.95324</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="61">0.00003 0.00002 -0.00004 0.00000 0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00003 0.00003 0.00003 0.00001 -0.00001 -0.00006 0.00003 0.00000 0.00010 -0.00003 -0.00003 -0.00004 -0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="61">-0.00014 0.00014 0.00002 0.00007 0.00003 0.00011 0.00005 -0.00003 0.00002 0.00001 0.00002 0.00002 0.00002 0.00004 0.00006 0.00014 -0.00008 0.00009 -0.00004 -0.00004 0.00007 0.00000 0.00001 -0.00010 0.00004 0.00001 0.00010 -0.00006 -0.00025 0.00018 0.00005 -0.00004 0.00003 0.00005 0.00140 0.00144 0.00142 -0.00247 -0.00252 -0.00262 -0.00310 -0.00303 -0.00320 0.00008 0.00019 0.00019 0.00010 0.00022 0.00021 0.00013 0.00024 0.00024 -0.00003 0.00001 0.00007 0.00003 0.00007 0.00013 -0.00003 0.00000 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="61">0.00013 -0.00007 -0.00021 -0.00011 0.00023 -0.00014 -0.00011 -0.00004 -0.00005 0.00000 0.00005 0.00002 0.00000 -0.00041 0.00015 0.00026 0.00015 -0.00012 0.00025 -0.00041 0.00026 -0.00007 0.00052 -0.00013 -0.00008 -0.00027 -0.00010 0.00006 0.00029 -0.00043 -0.00012 0.00008 0.00029 -0.00017 -0.00023 0.00029 0.00028 -0.00126 -0.00134 -0.00138 -0.00116 -0.00113 -0.00068 0.00016 0.00015 0.00031 -0.00021 -0.00022 -0.00007 -0.00038 -0.00039 -0.00023 -0.00013 -0.00043 -0.00040 0.00010 -0.00021 -0.00018 0.00008 -0.00023 -0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="61">-0.00001 0.00007 -0.00019 -0.00004 0.00026 -0.00004 -0.00006 -0.00008 -0.00003 0.00001 0.00006 0.00004 0.00002 -0.00037 0.00021 0.00040 0.00007 -0.00003 0.00021 -0.00044 0.00033 -0.00006 0.00053 -0.00022 -0.00005 -0.00026 0.00000 0.00001 0.00004 -0.00026 -0.00007 0.00005 0.00032 -0.00012 0.00117 0.00173 0.00170 -0.00373 -0.00386 -0.00400 -0.00426 -0.00416 -0.00387 0.00024 0.00034 0.00049 -0.00011 -0.00001 0.00015 -0.00025 -0.00015 0.00001 -0.00015 -0.00042 -0.00034 0.00013 -0.00014 -0.00005 0.00005 -0.00022 -0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="61">3.60520 2.62213 3.59482 2.62512 3.58467 2.62025 2.89873 2.91412 2.09148 2.08369 2.08741 2.08818 2.08081 1.66085 1.65644 1.66410 1.95979 1.94989 1.78543 1.96778 1.90427 1.88584 1.92356 1.91036 1.88336 1.93548 1.90495 1.90528 2.00987 1.81863 1.88207 1.92597 1.92471 1.89725 0.88118 -1.34955 2.92033 2.72101 -1.42909 0.64241 -1.31463 2.85658 0.84251 0.98790 -1.13030 3.05329 -3.07408 1.09092 -1.00868 -0.97875 -3.09694 1.08664 1.13666 -3.09407 -0.99775 -1.08979 0.96267 3.05900 3.08750 -1.14323 0.95310</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000099 0.000024 0.008046 0.001770</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">-2.063020e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="13">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="13">1 1 2 2 3 3 4 4 4 5 5 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">4 12 5 13 6 14 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="13">1.9078 1.3875 1.9024 1.3892 1.8968 1.3866 1.534 1.5421 1.1068 1.1026 1.1046 1.105 1.1011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">4 5 6 1 1 1 5 5 6 2 2 2 4 4 8 3 3 3 4 4 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">1 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="21">12 13 14 5 6 7 6 7 7 4 8 9 8 9 9 4 10 11 10 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="21">95.1811 94.8951 95.323 112.2832 111.722 102.2858 112.7708 109.0877 108.0544 110.1817 109.4683 107.9112 110.9095 109.1458 109.1642 115.1549 104.2147 107.8385 110.3473 110.2595 108.7113</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">12 12 12 13 13 13 14 14 14 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="26">4 4 4 5 5 5 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="26">5 6 7 4 8 9 4 10 11 2 8 9 2 8 9 2 8 9 3 10 11 3 10 11 3 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="26">50.4214 -77.4224 167.225 156.1161 -81.6601 37.0365 -75.0786 163.9086 48.4942 56.5885 -64.7805 174.9124 -176.1255 62.5055 -57.8016 -56.0642 -177.4333 62.2596 65.1345 -177.2529 -57.1473 -62.4478 55.1648 175.2704 176.8982 -65.4892</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.1696"
                                 y3="1.8149"
                                 z3="-0.3220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.6517"
                                 y3="-0.4234"
                                 z3="-0.2207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-2.3317"
                                 y3="-0.5715"
                                 z3="-0.7602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="0.0469" y3="0.2290" z3="0.5943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.8917"
                                 y3="-0.8736"
                                 z3="-0.0640">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.4282"
                                 y3="-0.1754"
                                 z3="0.7726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a7" x3="0.4514" y3="0.4265" z3="1.5950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.5320"
                                 y3="-1.1161"
                                 z3="-1.0690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.8354"
                                 y3="-1.7905"
                                 z3="0.5327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.4799"
                                 y3="-1.0637"
                                 z3="1.4123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.9789"
                                 y3="0.6165"
                                 z3="1.2933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.3740"
                                 y3="1.3735"
                                 z3="-1.4659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.0519"
                                 y3="-1.5717"
                                 z3="-0.7862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.4989"
                                 y3="-0.8751"
                                 z3="-0.1737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 8 S 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">132.2271</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3H8S3/c4-1-3(6)2-5/h3-6H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/rA:14SSSCCCHHHHHHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;s6;s1;s2;s3;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 3.343811 0.000000 3.484742 5.014705 0.000000 1.835685 2.806213 2.851878 0.000000 2.795715 1.823413 3.311535 1.537131 0.000000 2.777122 4.206392 1.822823 1.539886 2.563068 0.000000 2.383685 2.976645 3.780029 1.097282 2.153231 2.138112 0.000000 3.046326 2.385912 2.931335 2.193441 1.094630 2.849349 3.079449 0.000000 3.764666 2.394894 3.631539 2.168849 1.095411 2.791054 2.488177 1.764174 0.000000 3.743659 4.488518 2.384865 2.161323 2.800015 1.095886 2.446221 3.194892 2.581191 0.000000 2.943027 4.981570 2.398473 2.177756 3.507564 1.096132 2.456315 3.858365 3.780535 1.756768 0.000000 1.341209 3.732859 2.848443 2.394047 2.935435 2.919128 3.308656 2.678894 3.932931 3.930266 3.280539 0.000000 4.471263 1.341098 5.475785 3.765412 2.382306 4.944776 4.052841 2.576324 2.588483 5.062477 5.866983 4.568696 0.000000 4.551482 6.167343 1.341086 3.792303 4.391970 2.381777 4.519661 4.136157 4.485879 2.574360 2.585993 4.060909 6.616146 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.7775476 1.0037107 0.8351108</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="32">-9.93383 -7.69045 -7.67820 -7.67755 -5.71380 -5.70863 -5.70157 -5.70072 -5.69838 -5.69642 -5.69571 -5.68605 -5.68571 -0.78879 -0.73176 -0.69760 -0.63774 -0.59249 -0.52880 -0.44913 -0.42677 -0.41676 -0.39420 -0.37329 -0.35265 -0.34196 -0.29920 -0.29289 -0.27777 -0.21034 -0.20851 -0.19095</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="63">-0.01090 0.01318 0.01683 0.03263 0.03688 0.05590 0.09942 0.11588 0.13539 0.14960 0.15390 0.18458 0.19661 0.26594 0.27560 0.28301 0.31746 0.32773 0.35164 0.35976 0.41349 0.44416 0.48476 0.49658 0.50492 0.52048 0.55528 0.56404 0.57942 0.59507 0.62917 0.66466 0.69944 0.73854 0.82044 0.89017 0.90932 0.93884 0.95988 0.97916 1.07395 1.09910 1.12406 1.20385 1.27737 5.10050 5.10968 5.11985 5.13091 5.14321 5.16116 5.17091 5.22227 5.22974 7.27035 7.33905 7.40554 22.47298 22.58456 22.62288 191.49390 191.57021 191.64068</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="100">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="100">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="100">-88.08605 -88.07401 -88.07313 -9.95856 -9.94097 -9.93383 -7.69045 -7.67820 -7.67755 -5.71380 -5.70863 -5.70157 -5.70072 -5.69838 -5.69642 -5.69571 -5.68605 -5.68571 -0.78879 -0.73176 -0.69760 -0.63774 -0.59249 -0.52880 -0.44913 -0.42677 -0.41676 -0.39420 -0.37329 -0.35265 -0.34196 -0.29920 -0.29289 -0.27777 -0.21034 -0.20851 -0.19095 -0.01090 0.01318 0.01683 0.03263 0.03688 0.05590 0.09942 0.11588 0.13539 0.14960 0.15390 0.18458 0.19661 0.26594 0.27560 0.28301 0.31746 0.32773 0.35164 0.35976 0.41349 0.44416 0.48476 0.49658 0.50492 0.52048 0.55528 0.56404 0.57942 0.59507 0.62917 0.66466 0.69944 0.73854 0.82044 0.89017 0.90932 0.93884 0.95988 0.97916 1.07395 1.09910 1.12406 1.20385 1.27737 5.10050 5.10968 5.11985 5.13091 5.14321 5.16116 5.17091 5.22227 5.22974 7.27035 7.33905 7.40554 22.47298 22.58456 22.62288 191.49390 191.57021 191.64068</array>
                     <matrix cols="100"
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 id="a1"
                                 x3="-0.172972"
                                 y3="1.769517"
                                 z3="-0.371075">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.560445"
                                 y3="-0.190665"
                                 z3="-0.466152">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-2.523083"
                                 y3="-0.937516"
                                 z3="-0.463738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.036356"
                                 y3="0.13326"
                                 z3="0.600358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.82989"
                                 y3="-0.903731"
                                 z3="-0.125828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.423353"
                                 y3="-0.416043"
                                 z3="0.99107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.479824"
                                 y3="0.451458"
                                 z3="1.526249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.36418"
                                 y3="-1.208255"
                                 z3="-1.077765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.94941"
                                 y3="-1.791937"
                                 z3="0.519846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.316423"
                                 y3="-1.336005"
                                 z3="1.593771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.97671"
                                 y3="0.330717"
                                 z3="1.581476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.534021"
                                 y3="1.173205"
                                 z3="-1.570786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.184697"
                                 y3="-1.428921"
                                 z3="-0.548917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.846528"
                                 y3="0.354317"
                                 z3="-0.850009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 8 S 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">132.2271</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3H8S3/c4-1-3(6)2-5/h3-6H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/rA:14SSSCCCHHHHHHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;s6;s1;s2;s3;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 3.364955 0.000000 3.586034 5.138098 0.000000 1.907795 2.825906 2.909068 0.000000 2.865682 1.902394 3.370127 1.533975 0.000000 2.862789 4.247933 1.896789 1.542125 2.561719 0.000000 2.400679 2.951435 3.860925 1.106782 2.165281 2.158947 0.000000 3.107261 2.496625 2.964223 2.185449 1.102635 2.846569 3.090130 0.000000 3.838937 2.476227 3.708865 2.164394 1.104577 2.783009 2.503233 1.798761 0.000000 3.848684 4.537091 2.418298 2.187278 2.783980 1.104995 2.534973 3.158774 2.548566 0.000000 3.022593 5.005037 2.467760 2.183244 3.509381 1.101105 2.460119 3.862611 3.767611 1.792789 0.000000 1.387534 3.557538 3.104364 2.458256 2.874338 3.143203 3.337727 2.592526 3.919614 4.113723 3.567618 0.000000 4.640644 1.389179 5.729528 3.759844 2.449478 4.963024 3.893389 2.878139 2.504105 4.985963 5.854487 4.652326 0.000000 3.062690 5.447909 1.386599 3.170094 3.952616 2.451214 4.089089 3.578010 4.570783 3.342225 2.582491 2.556910 6.296528 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6816185 0.9733497 0.8094911</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= 98 98 98 98 98 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="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= 2080 NPrTT= 9192 LenC2= 1930 LenP2D= 6182.</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= 100 RedAO= T EigKep= 6.85D-03 NBF= 100</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100</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= 99 99 99 99 99 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">-1312.76771423934</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.78123919069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013524951349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.82851425230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047275061613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.84837239814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019858145843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.85067039630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002297998158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.85072906848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058672179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.85073481824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005749763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.85074357241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008754166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.85074369536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000122946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.85074369082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.85074370566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.85074370594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.85074370598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.85074370597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000014</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">-1312.85074371</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.309477340018e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.985982250806e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.277555661216e+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=13727415.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       49978 IEndB=       49978 NGot=  4160749568 MDV=  4147945816</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4147945816 LenY=  4147935375</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=   5050 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">-7.73275501e-01 -1.09173398e+00 4.96836096e-01</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 16 16 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012493162 0.033045240 0.009851825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022002693 0.030601779 0.009171799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008499218 -0.001470015 -0.037994477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005607282 -0.016706460 -0.005973490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017542218 -0.012640131 -0.000766010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005679755 -0.002898914 0.029256570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001477841 0.003859083 0.003817374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008049235 0.000487873 -0.004131803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004190001 -0.004661071 0.005200497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002812786 -0.005768775 0.005389672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002654411 0.006674196 0.001889489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008538502 -0.007457722 -0.017157594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005257382 -0.019420485 -0.007779498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016950009 -0.003644598 0.009225648</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.037994477</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013503208</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.86603759314</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.86605644280</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018849658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.86605670292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000260117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.86605677647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.86605679943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.86605680146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.86605680153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.86605680153</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">-1312.86605680154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1312.86605680</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.308960788375e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.969862717266e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.199319707825e+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=13727415.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       49978 IEndB=       49978 NGot=  4160749568 MDV=  4147945816</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4147945816 LenY=  4147935375</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=   5050 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="100">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100</array>
                     <array dataType="xsd:string" dictRef="x:label" size="100">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="100">-88.089763 -88.087433 -88.081367 -9.961611 -9.948506 -9.942041 -7.691669 -7.689380 -7.682889 -5.714799 -5.712526 -5.710303 -5.708005 -5.706291 -5.701816 -5.700286 -5.698043 -5.691017 -0.777984 -0.713979 -0.682522 -0.639188 -0.593543 -0.527867 -0.432436 -0.427244 -0.420108 -0.386185 -0.367104 -0.342252 -0.334033 -0.304023 -0.295283 -0.284649 -0.218238 -0.215045 -0.199187 -0.023273 -0.004036 0.001695 0.006822 0.016874 0.026385 0.097222 0.107678 0.129570 0.144665 0.153842 0.181673 0.192448 0.256129 0.276932 0.290448 0.307083 0.324217 0.344651 0.362888 0.409984 0.434558 0.471001 0.491704 0.503508 0.512940 0.551057 0.557599 0.575665 0.595279 0.608492 0.649757 0.711680 0.738591 0.806724 0.882037 0.897100 0.937351 0.958986 0.971315 1.066120 1.084222 1.123511 1.179667 1.235604 5.098830 5.108790 5.112841 5.120871 5.132062 5.138118 5.152492 5.177164 5.217520 7.261090 7.338327 7.375960 22.458092 22.575155 22.612723 191.477626 191.562428 191.604062</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT509.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T10:04:07.000+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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">S S S C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.059119 0.042575 -0.009365 -0.445550 -0.692213 -0.696921 0.309689 0.283045 0.266080 0.265695 0.302066 0.107885 0.095636 0.112260</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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="100">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="100">1   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   S  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   H  1S|2S|8   H  1S|2S|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="100">0.74104 1.22736 0.97731 1.00930 1.07363 0.88314 1.81045 1.79439 1.79106 0.20970 0.21223 0.21185 0.84654 0.64058 0.61004 0.96970 0.55811 0.42229 0.74105 1.22735 0.97736 1.00957 1.07488 0.89796 1.78935 1.79404 1.81207 0.21284 0.21150 0.20975 0.57817 0.64673 0.86387 0.38864 0.54577 1.01005 0.74103 1.22738 0.97703 1.00974 1.07071 0.88595 1.80355 1.79444 1.79814 0.21088 0.21139 0.21156 0.75657 0.65246 0.68944 0.81805 0.55627 0.61429 1.17445 0.81412 0.71527 0.68680 0.87788 0.80385 0.88560 0.08928 0.08574 0.24005 1.17436 0.81423 0.71543 0.77009 0.79843 0.88757 0.94212 0.11262 0.15639 0.28125 1.17438 0.81418 0.71647 0.77703 0.84764 0.93808 0.83677 0.14826 0.26997 0.14578 0.50756 0.19252 0.50635 0.21371 0.50920 0.23525 0.50826 0.22401 0.50839 0.19729 0.49105 0.40423 0.49495 0.41358 0.49120 0.39974</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 S S C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">0.011264 0.009011 -0.028861 -0.373060 -0.652499 -0.668575 0.299924 0.279933 0.255552 0.267735 0.294319 0.104724 0.091468 0.109065</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">-1.88827185e-01 -6.42295442e-01 3.98116883e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4800 -1.6326 1.0119</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9798</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-65.0491 -62.5776 -57.2861</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.1323 0.7646 -1.6398</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.4115 -0.9400 4.3515 -8.1323 0.7646 -1.6398</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">31.5925 -10.2114 28.4624 15.5715 1.4165 4.7956 -1.5967 3.6487 10.2694 5.8060</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1291.5585 -472.6257 -203.9661 -119.0821 33.3381 -51.6472 5.5554 35.7906 8.0534 -295.3622 -247.8690 -103.6267 6.7306 6.7929 -18.0741</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">-1312.8660568</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.855E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.56E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.5363755,-0.6988472,3.2352227,-6.0461484,0.5684768,-1.2191846</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C3H8S3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1888272 -0.6422954 0.3981169</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.17297207"
                        y3="1.76951689"
                        z3="-0.37107453">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000015666 0.000041638 0.000003161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000042609 -0.000069213 -0.000025395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000013481 -0.000013263 -0.000013663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000044238 -0.000032212 0.000000501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000025144 0.000049480 0.000012827</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000075068 0.000041869 0.000013087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000015134 -0.000000164 0.000002581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000012639 0.000018368 -0.000005755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002142 -0.000019137 0.000016305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000016812 -0.000008078 0.000002336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000018011 -0.000004091 0.000015617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000007843 -0.000014906 -0.000019234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000006770 -0.000008008 -0.000003457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000022569 0.000017716 0.000001090</array>
                     </property>
                  </atom>
                  <atom elementType="S"
                        id="a2"
                        x3="2.56044505"
                        y3="-0.19066487"
                        z3="-0.46615225"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-2.52308331"
                        y3="-0.93751649"
                        z3="-0.46373789"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.03635593"
                        y3="0.1332602"
                        z3="0.60035759"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.8298901"
                        y3="-0.90373098"
                        z3="-0.12582844"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.42335279"
                        y3="-0.41604271"
                        z3="0.99106969"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.47982363"
                        y3="0.45145751"
                        z3="1.52624875"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.36418048"
                        y3="-1.20825508"
                        z3="-1.07776492"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.94940986"
                        y3="-1.79193682"
                        z3="0.51984644"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.3164235"
                        y3="-1.33600544"
                        z3="1.59377111"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.97670964"
                        y3="0.33071654"
                        z3="1.58147623"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.53402054"
                        y3="1.17320538"
                        z3="-1.57078592"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.18469683"
                        y3="-1.42892112"
                        z3="-0.54891706"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.84652816"
                        y3="0.35431699"
                        z3="-0.8500088"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">132.2271</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C3H8S3/c4-1-3(6)2-5/h3-6H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/rA:14SSSCCCHHHHHHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;s6;s1;s2;s3;/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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000078495</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jun-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(C3H8S3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S"
                        id="a1"
                        x3="-0.17297"
                        y3="1.76952"
                        z3="-0.37108"/>
                  <atom elementType="S"
                        id="a2"
                        x3="2.56045"
                        y3="-0.19067"
                        z3="-0.46615"/>
                  <atom elementType="S"
                        id="a3"
                        x3="-2.52308"
                        y3="-0.93752"
                        z3="-0.46374"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.03636"
                        y3="0.13326"
                        z3="0.60036"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.82989"
                        y3="-0.90373"
                        z3="-0.12583"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.42335"
                        y3="-0.41604"
                        z3="0.99107"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.47982"
                        y3="0.45146"
                        z3="1.52625"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.36418"
                        y3="-1.20826"
                        z3="-1.07777"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.94941"
                        y3="-1.79194"
                        z3="0.51985"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-1.31642"
                        y3="-1.33601"
                        z3="1.59377"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.97671"
                        y3="0.33072"
                        z3="1.58148"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.53402"
                        y3="1.17321"
                        z3="-1.57079"/>
                  <atom elementType="H"
                        id="a13"
                        x3="3.1847"
                        y3="-1.42892"
                        z3="-0.54892"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.84653"
                        y3="0.35432"
                        z3="-0.85001"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
               </bondArray>
               <formula concise="C 3 H 8 S 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">132.2271</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/C3H8S3/c4-1-3(6)2-5/h3-6H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/rA:14SSSCCCHHHHHHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;s6;s1;s2;s3;/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-8792.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=000078495-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000078495</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 32 32 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="14">31.9720718 31.9720718 31.9720718 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="14">0 0 0 0 0 0 1 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">0.000202 0.000074 0.082728 0.024510</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.975125e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">428.1039005443</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">100</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">37</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="-0.172972"
                                 y3="1.769517"
                                 z3="-0.371075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.560445"
                                 y3="-0.190665"
                                 z3="-0.466152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-2.523083"
                                 y3="-0.937516"
                                 z3="-0.463738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.036356"
                                 y3="0.13326"
                                 z3="0.600358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.82989"
                                 y3="-0.903731"
                                 z3="-0.125828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.423353"
                                 y3="-0.416043"
                                 z3="0.99107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.479824"
                                 y3="0.451458"
                                 z3="1.526249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.36418"
                                 y3="-1.208255"
                                 z3="-1.077765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.94941"
                                 y3="-1.791937"
                                 z3="0.519846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.316423"
                                 y3="-1.336005"
                                 z3="1.593771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.97671"
                                 y3="0.330717"
                                 z3="1.581476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.534021"
                                 y3="1.173205"
                                 z3="-1.570786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.184697"
                                 y3="-1.428921"
                                 z3="-0.548917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.846528"
                                 y3="0.354317"
                                 z3="-0.850009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 8 S 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">132.2271</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3H8S3/c4-1-3(6)2-5/h3-6H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/rA:14SSSCCCHHHHHHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;s6;s1;s2;s3;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="105">0.000000 3.364955 0.000000 3.586033 5.138098 0.000000 1.907795 2.825906 2.909067 0.000000 2.865682 1.902394 3.370126 1.533975 0.000000 2.862790 4.247933 1.896788 1.542125 2.561719 0.000000 2.400679 2.951435 3.860926 1.106782 2.165281 2.158948 0.000000 3.107261 2.496626 2.964223 2.185449 1.102635 2.846569 3.090131 0.000000 3.838937 2.476227 3.708865 2.164394 1.104577 2.783009 2.503234 1.798761 0.000000 3.848684 4.537091 2.418298 2.187277 2.783979 1.104994 2.534973 3.158774 2.548566 0.000000 3.022594 5.005037 2.467760 2.183244 3.509381 1.101106 2.460119 3.862611 3.767612 1.792789 0.000000 1.387534 3.557538 3.104362 2.458256 2.874338 3.143203 3.337728 2.592525 3.919614 4.113722 3.567617 0.000000 4.640644 1.389179 5.729528 3.759844 2.449478 4.963024 3.893389 2.878140 2.504105 4.985963 5.854487 4.652326 0.000000 3.062690 5.447909 1.386598 3.170094 3.952616 2.451215 4.089090 3.578009 4.570783 3.342225 2.582491 2.556909 6.296528 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C3H8S3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S"
                                 id="a1"
                                 x3="0.125138"
                                 y3="1.783105"
                                 z3="-0.079411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a2"
                                 x3="2.644882"
                                 y3="-0.443833"
                                 z3="-0.200071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S"
                                 id="a3"
                                 x3="-2.479725"
                                 y3="-0.6428"
                                 z3="-0.51451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.036803"
                                 y3="0.071302"
                                 z3="0.758212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.833603"
                                 y3="-0.992687"
                                 z3="-0.00737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.419528"
                                 y3="-0.355719"
                                 z3="1.031897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="0.527702"
                                 y3="0.260017"
                                 z3="1.732055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="0.395744"
                                 y3="-1.171206"
                                 z3="-1.00347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.82377"
                                 y3="-1.935901"
                                 z3="0.567382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.442592"
                                 y3="-1.325743"
                                 z3="1.560607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.927315"
                                 y3="0.397753"
                                 z3="1.653884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.224091"
                                 y3="1.323383"
                                 z3="-1.341134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.143151"
                                 y3="-1.731393"
                                 z3="-0.354135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.646352"
                                 y3="0.702156"
                                 z3="-0.807738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a12" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 8 S 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">132.2271</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3H8S3/c4-1-3(6)2-5/h3-6H,1-2H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/rA:14SSSCCCHHHHHHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;s6;s1;s2;s3;/rC:;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.6816182 0.9733497 0.8094912</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= 2080 NPrTT= 9192 LenC2= 1930 LenP2D= 6182.</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= 100 RedAO= T EigKep= 6.85D-03 NBF= 100</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100</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= 99 99 99 99 99 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">-1312.78202362376</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.78902598319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007002359433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.83775786707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048731883878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.86321168810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025453821031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.86599841406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002786725961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.86607179649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000073382430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.86608318008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011383591</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.86611418382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031003734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.86611433672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000152908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.86611432138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000015348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.86611436934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000047966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.86611437016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.86611437026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.86611437023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1312.86611437025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-1312.86611437</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.308960485979e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.969862110773e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.199316098793e+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=13727379.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       49942 IEndB=       49942 NGot=   939524096 MDV=   926720380</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   926720380 LenY=   926709939</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=   5050 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= 939523852 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=13697803.</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= 5050 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= 5.18D-15 2.22D-09 XBig12= 1.07D+02 2.78D+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= 5.18D-15 2.22D-09 XBig12= 9.86D+00 5.53D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 2 Test12= 5.18D-15 2.22D-09 XBig12= 6.16D-02 4.70D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 3 Test12= 5.18D-15 2.22D-09 XBig12= 4.11D-05 1.01D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 4 Test12= 5.18D-15 2.22D-09 XBig12= 2.46D-09 6.73D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.18D-15 2.22D-09 XBig12= 2.04D-13 7.37D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 194 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 78.93 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">90.431 -0.387 81.739 4.590 -2.946 64.617</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">135.136 5.435 152.915 15.291 -7.620 118.383</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">PT207.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-13T10:05:28.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="37">-88.08978 -88.08745 -88.08136 -9.96162 -9.94851 -9.94204 -7.69168 -7.68940 -7.68289 -5.71481 -5.71254 -5.71032 -5.70802 -5.70629 -5.70181 -5.70030 -5.69806 -5.69101 -0.77799 -0.71398 -0.68252 -0.63919 -0.59354 -0.52787 -0.43244 -0.42725 -0.42011 -0.38619 -0.36710 -0.34225 -0.33403 -0.30403 -0.29529 -0.28465 -0.21825 -0.21506 -0.19919</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="63">-0.02328 -0.00404 0.00170 0.00682 0.01687 0.02638 0.09721 0.10768 0.12957 0.14466 0.15384 0.18166 0.19245 0.25609 0.27693 0.29044 0.30709 0.32421 0.34457 0.36287 0.40998 0.43456 0.47098 0.49170 0.50350 0.51294 0.55104 0.55761 0.57566 0.59526 0.60845 0.64972 0.71165 0.73859 0.80672 0.88204 0.89710 0.93734 0.95898 0.97132 1.06612 1.08422 1.12351 1.17967 1.23560 5.09882 5.10880 5.11285 5.12086 5.13206 5.13813 5.15250 5.17716 5.21751 7.26109 7.33831 7.37595 22.45808 22.57515 22.61272 191.47762 191.56241 191.60405</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 S S C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="14">0.011232 0.008975 -0.028911 -0.373196 -0.652363 -0.668575 0.299936 0.279926 0.255543 0.267737 0.294360 0.104760 0.091474 0.109101</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="6">1 2 3 4 5 6</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="6">S S S C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="6">0.115992 0.100449 0.080190 -0.073260 -0.116894 -0.106478</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.76451571e-01 -6.47560221e-01 3.33390095e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.04311747e+01 -3.86541213e-01 8.17386447e+01 4.58991775e+00 -2.94558723e+00 6.46167458e+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">-8.6674 -0.0032 0.0011 0.0020 8.8644 16.9881 83.5251 88.5396 112.8263</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">83.4416 88.5274 112.7759 142.5378 204.2823 210.6586 282.6429 308.4205 349.1198 490.4715 556.2744 652.3985 702.6116 770.6740 817.7608 838.1064 930.9802 958.5157 1014.8316 1082.8281 1150.1243 1216.6585 1219.2387 1269.4088 1298.1598 1319.4830 1425.3850 1448.2414 2411.8041 2418.6779 2424.9451 3015.5104 3020.4508 3031.7692 3094.9985 3106.7662</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="36">3.3710 4.7352 1.1748 7.7647 1.1940 4.6996 1.4911 1.5867 2.5602 5.2759 4.7305 3.8054 2.1152 1.5156 1.1352 1.3471 1.4046 1.6924 2.3251 1.7421 1.2417 1.2257 1.1714 1.2301 1.2073 1.3273 1.0809 1.0881 1.0381 1.0378 1.0379 1.0589 1.0656 1.0768 1.1064 1.1048</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="36">0.0138 0.0219 0.0088 0.0929 0.0294 0.1229 0.0702 0.0889 0.1839 0.7478 0.8624 0.9543 0.6152 0.5304 0.4473 0.5575 0.7173 0.9161 1.4109 1.2035 0.9678 1.0690 1.0260 1.1679 1.1988 1.3616 1.2939 1.3447 3.5577 3.5769 3.5958 5.6732 5.7278 5.8317 6.2441 6.2827</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="36">1.3334 3.8804 81.0603 0.7968 24.8881 0.7033 1.1879 3.7037 4.7525 4.1962 6.6922 8.4331 3.7067 2.5700 8.2220 10.3652 1.8251 10.0381 19.5688 10.3391 4.3166 1.0972 0.6154 12.2618 8.2335 2.6552 14.8571 6.8008 58.2385 13.8095 15.1081 9.0162 13.2974 18.2176 10.7797 6.8271</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="14">16 16 16 6 6 6 1 1 1 1 1 1 1 1</array>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <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:integer" dictRef="x:elementType" size="14">16 16 16 6 6 6 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="14">31.97207 31.97207 31.97207 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
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                             dataType="xsd:double"
                             dictRef="cc:molmass">139.97882</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">673.00454 1854.15491 2229.47606</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99966 -0.02519 -0.00666 0.02502 0.99939 -0.02449 0.00727 0.02431 0.99968</matrix>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.12870 0.04671 0.03885</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.68162 0.97335 0.80949</array>
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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="36">120.05 127.37 162.26 205.08 293.92 303.09 406.66 443.75 502.30 705.68 800.35 938.65 1010.90 1108.83 1176.57 1205.85 1339.47 1379.09 1460.11 1557.95 1654.77 1750.50 1754.21 1826.39 1867.76 1898.44 2050.81 2083.69 3470.04 3479.93 3488.95 4338.64 4345.75 4362.03 4453.01 4469.94</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.099031</scalar>
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                             dictRef="cc:zpe.thermalcorrener"
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                             dictRef="cc:zpe.thermalcorrenthalpy"
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                             dictRef="cc:zpe.thermalcorrgfe"
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                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1312.767084</scalar>
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                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1312.757906</scalar>
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                             dictRef="cc:zpe.sumelectthermalent"
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                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1312.802067</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">94.933</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                     </list>
                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:s.rot">29.410</scalar>
                     </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.682</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.518</scalar>
                        </list>
                        <list>
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</module>
